MnH12(C2N5)2

High-Entropy Materials HEA

MP-ID: mp-600226 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

MnH12(C2N5)2

MP-ID

mp-600226

Elements

Sites

Density

1.7383

g/cm³

Volume

487.47

Å³

Cell a

12.6899

Cell b

6.1452

Cell c

6.2511

α Angle

89.78

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.96	6.3449	58.1	(2,0,0)
14.17	6.2511	56.3	(0,0,1)
14.41	6.1452	50.4	(0,1,0)
15.80	5.6076	1.2	(1,0,1)
19.94	4.4530	85.4	(2,0,1)
20.12	4.4142	100.0	(2,1,0)
20.22	4.3908	48.4	(0,1,1)
20.30	4.3738	39.2	(0,1,-1)
21.49	4.1351	9.0	(1,1,-1)
24.66	3.6106	13.7	(2,1,1)
24.72	3.6011	11.1	(2,1,-1)
25.57	3.4843	1.1	(3,1,0)
28.13	3.1725	63.9	(4,0,0)
28.56	3.1255	70.7	(0,0,2)
29.06	3.0726	40.4	(0,2,0)
29.37	3.0406	12.9	(3,1,-1)
29.92	2.9863	5.2	(1,2,0)
31.63	2.8290	18.0	(4,0,1)
31.74	2.8190	13.1	(4,1,0)
31.92	2.8038	14.4	(2,0,2)
32.08	2.7903	4.3	(0,1,2)
32.18	2.7816	4.2	(0,1,-2)
32.37	2.7654	20.9	(2,2,0)
32.42	2.7617	9.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.02694

eV/atom

Energy/atom

-6.33104

eV/atom

Energy above Hull

0.3215

eV/atom

Uncorrected Energy

-6.1973

eV/atom

Volume/atom

9.03

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0180

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.519

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1332

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4218

J/mol·K

Ω Parameter

1.0190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4246

smaller = more stable mixing

VEC

3.148

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8175

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacaiez aaadzuuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-600226

Reference Citation

The crystal structure and related material properties of MnH12(C2N5)2 were obtained from the Materials Project database (MP-ID: mp-600226, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_MnH12(C2N5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.68987900
_cell_length_b   6.14523400
_cell_length_c   6.25113102
_cell_angle_alpha   89.77777787
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH12(C2N5)2
_chemical_formula_sum   'Mn2 H24 C8 N20'
_cell_volume   487.47375708
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.75297800  0.00081300  0.99683500  1.0
  Mn  Mn1  1  0.25297800  0.99918700  0.00316500  1.0
  H  H2  1  0.41176900  0.32686300  0.65648100  1.0
  H  H3  1  0.42209300  0.78883500  0.59548100  1.0
  H  H4  1  0.92209300  0.21116500  0.40451900  1.0
  H  H5  1  0.48077400  0.47661300  0.12511800  1.0
  H  H6  1  0.08089500  0.32586500  0.80754800  1.0
  H  H7  1  0.56290400  0.82661100  0.56295300  1.0
  H  H8  1  0.66683500  0.51880600  0.46812300  1.0
  H  H9  1  0.10604500  0.72226300  0.63847100  1.0
  H  H10  1  0.41444600  0.24858400  0.37747100  1.0
  H  H11  1  0.83939300  0.51859200  0.54058900  1.0
  H  H12  1  0.51346300  0.64842700  0.76699900  1.0
  H  H13  1  0.91176900  0.67313700  0.34351900  1.0
  H  H14  1  0.16683500  0.48119400  0.53187700  1.0
  H  H15  1  0.94248900  0.25843100  0.78206800  1.0
  H  H16  1  0.91444600  0.75141600  0.62252900  1.0
  H  H17  1  0.44248900  0.74156900  0.21793200  1.0
  H  H18  1  0.98077400  0.52338700  0.87488200  1.0
  H  H19  1  0.33939300  0.48140800  0.45941100  1.0
  H  H20  1  0.10117500  0.66942100  0.35340400  1.0
  H  H21  1  0.06290400  0.17338900  0.43704700  1.0
  H  H22  1  0.01346300  0.35157300  0.23300100  1.0
  H  H23  1  0.58089500  0.67413500  0.19245200  1.0
  H  H24  1  0.60117500  0.33057900  0.64659600  1.0
  H  H25  1  0.60604500  0.27773700  0.36152900  1.0
  C  C26  1  0.00180800  0.38728100  0.77062800  1.0
  C  C27  1  0.10194300  0.59743700  0.51389200  1.0
  C  C28  1  0.41018700  0.38436000  0.49041800  1.0
  C  C29  1  0.60194300  0.40256300  0.48610800  1.0
  C  C30  1  0.50180800  0.61271900  0.22937200  1.0
  C  C31  1  0.99990300  0.28687200  0.39365900  1.0
  C  C32  1  0.49990300  0.71312800  0.60634100  1.0
  C  C33  1  0.91018700  0.61564000  0.50958200  1.0
  N  N34  1  0.22951200  0.32225300  0.05227500  1.0
  N  N35  1  0.90999800  0.92113300  0.01857300  1.0
  N  N36  1  0.00355700  0.93501700  0.02598400  1.0
  N  N37  1  0.27120400  0.94191900  0.32378200  1.0
  N  N38  1  0.25342500  0.50311100  0.00079000  1.0
  N  N39  1  0.75242900  0.00312000  0.49773800  1.0
  N  N40  1  0.77691500  0.31686200  0.05348200  1.0
  N  N41  1  0.73425500  0.94799000  0.31824700  1.0
  N  N42  1  0.09723600  0.93035300  0.04093500  1.0
  N  N43  1  0.75342500  0.49688900  0.99921000  1.0
  N  N44  1  0.50355700  0.06498300  0.97401600  1.0
  N  N45  1  0.40999800  0.07886700  0.98142700  1.0
  N  N46  1  0.50296900  0.52796500  0.45341400  1.0
  N  N47  1  0.59723600  0.06964700  0.95906500  1.0
  N  N48  1  0.72951200  0.67774700  0.94772500  1.0
  N  N49  1  0.27691500  0.68313800  0.94651800  1.0
  N  N50  1  0.77120400  0.05808100  0.67621800  1.0
  N  N51  1  0.23425500  0.05201000  0.68175300  1.0
  N  N52  1  0.25242900  0.99688000  0.50226200  1.0
  N  N53  1  0.00296900  0.47203500  0.54658600  1.0

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