Mg6NiMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021897 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiMo

MP-ID

mp-1021897

Elements

Sites

Density

3.3339

g/cm³

Volume

299.31

Å³

Cell a

4.7528

Cell b

5.9746

Cell c

10.5404

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.82	5.2702	42.0	(0,0,2)
17.06	5.1977	5.8	(0,1,1)
18.67	4.7528	28.0	(1,0,0)
25.23	3.5295	22.9	(1,0,2)
25.39	3.5075	4.8	(1,1,1)
29.49	3.0286	1.5	(0,1,3)
29.91	2.9873	8.8	(0,2,0)
34.02	2.6351	15.2	(0,0,4)
34.51	2.5988	35.5	(0,2,2)
35.14	2.5541	2.0	(1,1,3)
35.49	2.5292	11.1	(1,2,0)
37.86	2.3764	37.4	(2,0,0)
39.09	2.3046	55.5	(1,0,4)
39.52	2.2802	100.0	(1,2,2)
41.69	2.1664	8.2	(2,0,2)
41.80	2.1612	1.2	(2,1,1)
45.92	1.9762	3.8	(0,2,4)
48.98	1.8597	4.3	(2,2,0)
49.98	1.8247	10.7	(1,2,4)
51.80	1.7648	8.8	(2,0,4)
52.06	1.7567	1.7	(0,0,6)
52.15	1.7538	20.8	(2,2,2)
55.79	1.6478	3.3	(1,0,6)
58.24	1.5843	1.2	(3,0,0)

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Energy Properties

Formation Energy/atom

0.25664

eV/atom

Energy/atom

-3.04444

eV/atom

Energy above Hull

0.3140

eV/atom

Uncorrected Energy

-3.0444

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

2.2177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2784

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.7926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3201

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.801

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgear

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021897

Reference Citation

The crystal structure and related material properties of Mg6NiMo were obtained from the Materials Project database (MP-ID: mp-1021897, 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_Mg6NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75280500
_cell_length_b   5.97460000
_cell_length_c   10.54044400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiMo
_chemical_formula_sum   'Mg12 Ni2 Mo2'
_cell_volume   299.30759413
_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  0.25228300  0.41902300  1.0
  Mg  Mg1  1  0.50000000  0.74771700  0.41902300  1.0
  Mg  Mg2  1  0.00000000  0.75022800  0.08926200  1.0
  Mg  Mg3  1  0.00000000  0.24977200  0.08926200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32134300  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32462800  1.0
  Mg  Mg6  1  0.50000000  0.75228300  0.91902300  1.0
  Mg  Mg7  1  0.50000000  0.24771700  0.91902300  1.0
  Mg  Mg8  1  0.00000000  0.25022800  0.58926200  1.0
  Mg  Mg9  1  0.00000000  0.74977200  0.58926200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82134300  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82462800  1.0
  Ni  Ni12  1  0.50000000  0.00000000  0.16708500  1.0
  Ni  Ni13  1  0.50000000  0.50000000  0.66708500  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.17037000  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.67037000  1.0

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