MgB2H4C8(N4O)2

Elasticity Data ELA

MP-ID: mp-1200331 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

MgB2H4C8(N4O)2

MP-ID

mp-1200331

Elements

Sites

Density

1.3145

g/cm³

Volume

732.92

Å³

Cell a

10.0008

Cell b

10.0008

Cell c

10.0008

α Angle

102.79

β Angle

102.79

γ Angle

123.86

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

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
11.78	7.5146	30.5	(1,0,-1)
14.19	6.2397	1.4	(1,-1,1)
18.48	4.8005	28.9	(2,-1,-1)
20.13	4.4121	92.8	(2,-2,0)
21.40	4.1525	46.4	(1,1,-2)
22.53	3.9463	1.5	(2,-2,1)
23.38	3.8048	16.5	(2,-1,-2)
23.68	3.7573	10.6	(2,0,-2)
27.46	3.2485	73.5	(3,-2,-1)
28.61	3.1198	3.7	(2,-2,2)
29.35	3.0428	4.9	(2,1,-2)
29.54	3.0239	100.0	(2,0,-3)
31.04	2.8814	16.0	(3,-2,-2)
32.08	2.7905	24.7	(3,-3,1)
32.74	2.7349	40.6	(2,1,-3)
36.01	2.4943	17.4	(1,1,-4)
37.27	2.4125	22.6	(4,-3,-1)
37.47	2.4003	4.2	(4,-2,-2)
38.25	2.3531	7.1	(2,2,-2)
40.07	2.2502	2.4	(4,-3,-2)
40.91	2.2061	17.5	(4,-4,0)
40.99	2.2017	6.1	(3,1,-3)
43.51	2.0799	8.0	(3,-3,3)
43.59	2.0763	4.8	(2,2,-4)

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Energy Properties

Formation Energy/atom

-0.24355

eV/atom

Energy/atom

-7.40435

eV/atom

Energy above Hull

0.5116

eV/atom

Uncorrected Energy

-7.3494

eV/atom

Volume/atom

14.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

5.310

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

27.179

GPa

G_VRH

11.096

GPa

Young's Modulus E

29.301

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.449

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.550

Lame λ

19.782

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.320

Element Family

Metalloid-Nonmetal

Solute Fraction

0.680

Interstitial Fraction

0.720

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5500

Homogeneous Poisson ν

0.3200

Debye Temperature

413.6

Sound Velocity

3,253.7

m/s

Homogeneity

0.3200

Related Tasks

Related computation task IDs (1)

aaaczzhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1200331

Reference Citation

The crystal structure and related material properties of MgB2H4C8(N4O)2 were obtained from the Materials Project database (MP-ID: mp-1200331, 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_MgB2H4C8(N4O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00078387
_cell_length_b   10.00078387
_cell_length_c   10.00078387
_cell_angle_alpha   102.79410603
_cell_angle_beta   102.79410603
_cell_angle_gamma   123.85573037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2H4C8(N4O)2
_chemical_formula_sum   'Mg2 B4 H8 C16 N16 O4'
_cell_volume   732.91853293
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.75000000  0.25000000  0.50000000  1.0
  B  B2  1  0.12500000  0.65925900  0.03425900  1.0
  B  B3  1  0.62500000  0.09074100  0.96574100  1.0
  B  B4  1  0.34074100  0.37500000  0.46574100  1.0
  B  B5  1  0.90925900  0.87500000  0.53425900  1.0
  H  H6  1  0.27206200  0.18406800  0.01826600  1.0
  H  H7  1  0.08419800  0.56593200  0.58799400  1.0
  H  H8  1  0.16580200  0.25379600  0.98173400  1.0
  H  H9  1  0.97793800  0.49620400  0.41200600  1.0
  H  H10  1  0.81593200  0.83419800  0.08799400  1.0
  H  H11  1  0.50379600  0.91580200  0.48173400  1.0
  H  H12  1  0.74620400  0.72793800  0.91200600  1.0
  H  H13  1  0.43406800  0.02206200  0.51826600  1.0
  C  C14  1  0.27648300  0.64344600  0.04524900  1.0
  C  C15  1  0.65180300  0.10655400  0.13303700  1.0
  C  C16  1  0.59819700  0.23123400  0.95475100  1.0
  C  C17  1  0.97351700  0.51876600  0.86696300  1.0
  C  C18  1  0.35655400  0.40180300  0.63303700  1.0
  C  C19  1  0.48123400  0.34819700  0.45475100  1.0
  C  C20  1  0.76876600  0.72351700  0.36696300  1.0
  C  C21  1  0.89344600  0.02648300  0.54524900  1.0
  C  C22  1  0.19313300  0.85128400  0.05224500  1.0
  C  C23  1  0.45096200  0.89871600  0.84184900  1.0
  C  C24  1  0.79903800  0.14088800  0.94775500  1.0
  C  C25  1  0.05686700  0.60911200  0.15815100  1.0
  C  C26  1  0.14871600  0.20096200  0.34184900  1.0
  C  C27  1  0.39088800  0.54903800  0.44775500  1.0
  C  C28  1  0.85911200  0.80686700  0.65815100  1.0
  C  C29  1  0.10128400  0.94313300  0.55224500  1.0
  N  N30  1  0.37698700  0.61905600  0.04406600  1.0
  N  N31  1  0.67501000  0.13094400  0.25793100  1.0
  N  N32  1  0.57499000  0.33292200  0.95593400  1.0
  N  N33  1  0.87301300  0.41707800  0.74206900  1.0
  N  N34  1  0.38094400  0.42501000  0.75793100  1.0
  N  N35  1  0.58292200  0.32499000  0.45593400  1.0
  N  N36  1  0.66707800  0.62301300  0.24206900  1.0
  N  N37  1  0.86905600  0.12698700  0.54406600  1.0
  N  N38  1  0.24011300  0.98939100  0.05900100  1.0
  N  N39  1  0.31961000  0.76060900  0.75072200  1.0
  N  N40  1  0.93039000  0.18111200  0.94099900  1.0
  N  N41  1  0.00988700  0.56888800  0.24927800  1.0
  N  N42  1  0.01060900  0.06961000  0.25072200  1.0
  N  N43  1  0.43111200  0.68039000  0.44099900  1.0
  N  N44  1  0.81888800  0.75988700  0.74927800  1.0
  N  N45  1  0.23939100  0.99011300  0.55900100  1.0
  O  O46  1  0.28124800  0.28124800  0.00000000  1.0
  O  O47  1  0.96875200  0.46875200  0.50000000  1.0
  O  O48  1  0.71875200  0.71875200  0.00000000  1.0
  O  O49  1  0.53124800  0.03124800  0.50000000  1.0

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