MgNi

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1010953 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgNi

MP-ID

mp-1010953

Elements

Sites

Density

5.0648

g/cm³

Volume

54.42

Å³

Cell a

3.0050

Cell b

4.2590

Cell c

4.2525

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 17)

2θ	d (Å)	I	hkl
29.69	3.0093	25.8	(0,1,1)
29.73	3.0050	12.9	(1,0,0)
42.45	2.1295	25.1	(0,2,0)
42.51	2.1263	100.0	(1,1,1)
42.52	2.1263	25.0	(0,0,2)
52.68	1.7374	4.8	(1,2,0)
52.74	1.7357	4.8	(1,0,2)
61.64	1.5046	15.4	(0,2,2)
61.74	1.5025	7.7	(2,0,0)
69.85	1.3466	1.9	(0,3,1)
69.92	1.3454	3.7	(1,2,2)
69.95	1.3450	1.9	(0,1,3)
69.99	1.3442	3.7	(2,1,1)
77.71	1.2289	14.8	(1,3,1)
77.80	1.2277	7.4	(2,2,0)
77.80	1.2276	14.8	(1,1,3)
77.85	1.2270	7.4	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.13747

eV/atom

Energy/atom

-3.84277

eV/atom

Energy above Hull

0.0443

eV/atom

Uncorrected Energy

-3.8428

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

1.4152

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3900

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007170

μB/Å³

Elastic Properties

K_VRH

92.625

GPa

G_VRH

22.136

GPa

Young's Modulus E

61.508

GPa

Poisson Ratio ν

0.389

Pugh Ratio K/G

4.184

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

40.161

Lame λ

77.868

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

40.1610

Homogeneous Poisson ν

0.3890

Debye Temperature

294.6

Sound Velocity

2,363.1

m/s

Homogeneity

0.3890

Related Tasks

Related computation task IDs (4)

aaacijua aaadsbfq aaaefocm aaaemddq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1010953

Reference Citation

The crystal structure and related material properties of MgNi were obtained from the Materials Project database (MP-ID: mp-1010953, 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_MgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00496091
_cell_length_b   4.25894949
_cell_length_c   4.25249549
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi
_chemical_formula_sum   'Mg2 Ni2'
_cell_volume   54.42333835
_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  -0.00000000  0.25059238  0.25000000  1.0
  Mg  Mg1  1  -0.00000000  0.74940762  0.75000000  1.0
  Ni  Ni2  1  0.50000000  0.24909226  0.75000000  1.0
  Ni  Ni3  1  0.50000000  0.75090774  0.25000000  1.0

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