MgNiH3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1017629 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgNiH3

MP-ID

mp-1017629

Elements

Sites

Density

3.9248

g/cm³

Volume

36.39

Å³

Cell a

3.3140

Cell b

3.3140

Cell c

3.3140

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
26.90	3.3140	27.7	(1,0,0)
38.41	2.3433	100.0	(1,1,0)
47.52	1.9133	5.7	(1,1,1)
55.45	1.6570	17.6	(2,0,0)
62.69	1.4821	8.5	(2,1,0)
69.48	1.3529	31.6	(2,1,1)
82.29	1.1717	9.9	(2,2,0)
88.52	1.1047	3.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.25185

eV/atom

Energy/atom

-3.77107

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-5.4896

eV/atom

Volume/atom

7.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

109.663

GPa

G_VRH

26.812

GPa

Young's Modulus E

74.375

GPa

Poisson Ratio ν

0.387

Pugh Ratio K/G

4.090

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.002

Lame λ

91.788

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.3298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

81.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3458

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaehjnn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017629

Reference Citation

The crystal structure and related material properties of MgNiH3 were obtained from the Materials Project database (MP-ID: mp-1017629, 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

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Raw CIF Data

# generated using pymatgen
data_MgNiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31395467
_cell_length_b   3.31395467
_cell_length_c   3.31395467
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiH3
_chemical_formula_sum   'Mg1 Ni1 H3'
_cell_volume   36.39482964
_cell_formula_units_Z   1
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  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  H  H2  1  0.50000000  0.50000000  -0.00000000  1.0
  H  H3  1  0.50000000  -0.00000000  0.50000000  1.0
  H  H4  1  -0.00000000  0.50000000  0.50000000  1.0

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