MgNiH2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017509 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

MgNiH2

MP-ID

mp-1017509

Elements

Sites

Density

4.1981

g/cm³

Volume

33.63

Å³

Cell a

3.2198

Cell b

3.2198

Cell c

3.2437

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 14)

2θ	d (Å)	I	hkl
27.50	3.2437	14.9	(0,0,1)
27.71	3.2198	24.7	(1,0,0)
39.43	2.2851	100.0	(1,0,1)
39.58	2.2767	46.7	(1,1,0)
48.87	1.8635	8.8	(1,1,1)
56.76	1.6219	8.4	(0,0,2)
57.22	1.6099	16.3	(2,0,0)
64.31	1.4485	3.9	(1,0,2)
64.63	1.4420	4.2	(2,0,1)
64.74	1.4399	3.9	(2,1,0)
71.41	1.3210	15.0	(1,1,2)
71.72	1.3161	30.3	(2,1,1)
84.87	1.1426	9.5	(2,0,2)
85.25	1.1384	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.26005

eV/atom

Energy/atom

-3.81029

eV/atom

Energy above Hull

0.0304

eV/atom

Uncorrected Energy

-5.9665

eV/atom

Volume/atom

8.41

Å³

c/a Ratio

1.0074

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

90.601

GPa

G_VRH

54.062

GPa

Young's Modulus E

135.279

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.676

Vickers Hardness Est.

8.283

GPa

Ductility

Ductile

Anisotropy

1.519

Lame λ

54.560

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

71.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3634

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.488

Family

H-rich Multi-Component

Matrix Element

H · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5190

Homogeneous Poisson ν

0.2510

Debye Temperature

587.9

Sound Velocity

3,984.5

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (2)

aaacirkf aaagjrqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017509

Reference Citation

The crystal structure and related material properties of MgNiH2 were obtained from the Materials Project database (MP-ID: mp-1017509, 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_MgNiH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21975679
_cell_length_b   3.21975679
_cell_length_c   3.24370796
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiH2
_chemical_formula_sum   'Mg1 Ni1 H2'
_cell_volume   33.62698127
_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  0.00000000  0.50000000  0.50000000  1.0
  H  H3  1  0.50000000  0.00000000  0.50000000  1.0

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