MnH21C7S3N

高熵材料 HEA

MP-ID: mp-654906 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnH21C7S3N

MP-ID

mp-654906

Elements

Sites

Density

1.2094

g/cm³

Volume

742.50

Å³

Cell a

9.7279

Cell b

9.9346

Cell c

9.9920

α Angle

118.23

β Angle

107.20

γ Angle

101.68

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.36	8.5350	11.9	(0,1,-1)
11.06	7.9966	39.4	(0,1,0)
11.28	7.8455	100.0	(0,0,1)
11.37	7.7856	17.1	(1,0,-1)
11.72	7.5525	76.5	(1,-1,0)
14.27	6.2065	11.1	(1,1,-1)
15.15	5.8475	7.9	(1,-1,1)
17.36	5.1090	28.6	(1,-1,-1)
18.07	4.9091	1.4	(1,1,0)
18.29	4.8516	1.4	(0,2,-1)
18.56	4.7811	15.9	(1,0,1)
18.68	4.7506	7.7	(0,1,-2)
18.72	4.7405	6.5	(2,0,-1)
19.04	4.6615	37.3	(1,-2,1)
19.28	4.6041	7.7	(2,-1,0)
19.86	4.4702	5.1	(0,1,1)
20.17	4.4017	21.6	(1,0,-2)
20.34	4.3658	33.1	(1,-2,0)
20.70	4.2902	11.0	(2,-1,-1)
20.93	4.2447	3.0	(2,0,0)
22.23	3.9983	16.3	(0,2,0)
22.67	3.9227	3.3	(0,0,2)
22.76	3.9073	34.0	(1,2,-2)
22.84	3.8942	21.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

1.65059

eV/atom

Energy/atom

-3.37450

eV/atom

Energy above Hull

1.9731

eV/atom

Uncorrected Energy

-3.3178

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

1.0272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8880

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.636

Element Family

Alkali-AlkEarth

Solute Fraction

0.364

Interstitial Fraction

0.242

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0464

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7001

J/mol·K

Ω Parameter

16.4746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

66.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2453

smaller = more stable mixing

VEC

2.394

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.477

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6502

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczgyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-654906

Reference Citation

The crystal structure and related material properties of MnH21C7S3N were obtained from the Materials Project database (MP-ID: mp-654906, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MnH21C7S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72788400
_cell_length_b   9.93456870
_cell_length_c   9.99201042
_cell_angle_alpha   118.22663105
_cell_angle_beta   107.20204740
_cell_angle_gamma   101.67965591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH21C7S3N
_chemical_formula_sum   'Mn2 H42 C14 S6 N2'
_cell_volume   742.50418955
_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  0.18283900  0.10751800  0.46236100  1.0
  Mn  Mn1  1  0.81716100  0.89248200  0.53763900  1.0
  H  H2  1  0.88309800  0.00258400  0.88111400  1.0
  H  H3  1  0.46243100  0.66510500  0.47528600  1.0
  H  H4  1  0.61487000  0.11790100  0.73807900  1.0
  H  H5  1  0.28840100  0.48600100  0.55472300  1.0
  H  H6  1  0.81393800  0.53361800  0.61854000  1.0
  H  H7  1  0.53645100  0.52844900  0.70059200  1.0
  H  H8  1  0.84348800  0.76080600  0.86854500  1.0
  H  H9  1  0.36282800  0.34880000  0.77799500  1.0
  H  H10  1  0.06988800  0.79832100  0.23666300  1.0
  H  H11  1  0.15651200  0.23919400  0.13145500  1.0
  H  H12  1  0.11690200  0.99741600  0.11888600  1.0
  H  H13  1  0.59182000  0.88309400  0.20085500  1.0
  H  H14  1  0.15146700  0.64084900  0.36807600  1.0
  H  H15  1  0.03614100  0.85573900  0.07202600  1.0
  H  H16  1  0.57784000  0.08336600  0.31443500  1.0
  H  H17  1  0.03882000  0.74522700  0.82211100  1.0
  H  H18  1  0.18606200  0.46638200  0.38146000  1.0
  H  H19  1  0.84853300  0.35915100  0.63192400  1.0
  H  H20  1  0.46354900  0.47155100  0.29940800  1.0
  H  H21  1  0.73319200  0.25602800  0.11576100  1.0
  H  H22  1  0.51480000  0.86768300  0.07250500  1.0
  H  H23  1  0.87194300  0.59338600  0.85407200  1.0
  H  H24  1  0.12805700  0.40661400  0.14592800  1.0
  H  H25  1  0.42216000  0.91663400  0.68556500  1.0
  H  H26  1  0.53756900  0.33489500  0.52471400  1.0
  H  H27  1  0.74624400  0.33800700  0.46123100  1.0
  H  H28  1  0.96118000  0.25477300  0.17788900  1.0
  H  H29  1  0.38589100  0.72952500  0.69612800  1.0
  H  H30  1  0.40818000  0.11690600  0.79914500  1.0
  H  H31  1  0.63717200  0.65120000  0.22200500  1.0
  H  H32  1  0.48520000  0.13231700  0.92749500  1.0
  H  H33  1  0.25375600  0.66199300  0.53876900  1.0
  H  H34  1  0.96385900  0.14426100  0.92797400  1.0
  H  H35  1  0.71521500  0.36868800  0.82409300  1.0
  H  H36  1  0.61410900  0.27047500  0.30387200  1.0
  H  H37  1  0.38513000  0.88209900  0.26192100  1.0
  H  H38  1  0.93011200  0.20167900  0.76333700  1.0
  H  H39  1  0.55848900  0.63357400  0.09487300  1.0
  H  H40  1  0.44151100  0.36642600  0.90512700  1.0
  H  H41  1  0.28478500  0.63131200  0.17590700  1.0
  H  H42  1  0.71159900  0.51399900  0.44527700  1.0
  H  H43  1  0.26680800  0.74397200  0.88423900  1.0
  C  C44  1  0.47526200  0.40026300  0.77604900  1.0
  C  C45  1  0.06249000  0.27966000  0.19851500  1.0
  C  C46  1  0.52164100  0.16253100  0.79794900  1.0
  C  C47  1  0.24261800  0.59468900  0.30803600  1.0
  C  C48  1  0.02781600  0.87581100  0.17555300  1.0
  C  C49  1  0.65418400  0.38524700  0.51695100  1.0
  C  C50  1  0.75738200  0.40531100  0.69196400  1.0
  C  C51  1  0.34581600  0.61475300  0.48304900  1.0
  C  C52  1  0.52473800  0.59973700  0.22395100  1.0
  C  C53  1  0.60638900  0.20489900  0.23672000  1.0
  C  C54  1  0.39361100  0.79510100  0.76328000  1.0
  C  C55  1  0.97218400  0.12418900  0.82444700  1.0
  C  C56  1  0.47835900  0.83746900  0.20205100  1.0
  C  C57  1  0.93751000  0.72034000  0.80148500  1.0
  S  S58  1  0.80697300  0.83901700  0.32997500  1.0
  S  S59  1  0.55436000  0.78352000  0.80705300  1.0
  S  S60  1  0.19302700  0.16098300  0.67002500  1.0
  S  S61  1  0.96727700  0.17946000  0.42735400  1.0
  S  S62  1  0.44564000  0.21648000  0.19294700  1.0
  S  S63  1  0.03272300  0.82054000  0.57264600  1.0
  N  N64  1  0.60230000  0.33827400  0.69548900  1.0
  N  N65  1  0.39770000  0.66172600  0.30451100  1.0

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