Mg6NiMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021737 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiMo

MP-ID

mp-1021737

Elements

Sites

Density

3.3548

g/cm³

Volume

297.44

Å³

Cell a

4.7135

Cell b

5.8712

Cell c

10.7482

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
16.50	5.3741	40.4	(0,0,2)
17.21	5.1526	89.8	(0,1,1)
18.83	4.7135	3.2	(1,0,0)
25.13	3.5436	13.1	(1,0,2)
25.61	3.4778	9.2	(1,1,1)
29.20	3.0583	10.4	(0,1,3)
30.45	2.9356	11.5	(0,2,0)
33.35	2.6871	3.2	(0,0,4)
34.82	2.5763	51.7	(0,2,2)
34.97	2.5656	22.3	(1,1,3)
36.04	2.4918	1.2	(1,2,0)
38.19	2.3567	49.0	(2,0,0)
38.57	2.3344	84.4	(1,0,4)
39.88	2.2606	100.0	(1,2,2)
41.85	2.1583	7.4	(2,0,2)
42.16	2.1432	17.9	(2,1,1)
45.78	1.9821	1.5	(0,2,4)
47.21	1.9254	5.0	(0,3,1)
48.78	1.8668	4.8	(2,1,3)
49.10	1.8556	16.1	(1,1,5)
49.60	1.8378	5.6	(2,2,0)
49.91	1.8271	12.6	(1,2,4)
51.25	1.7824	2.8	(1,3,1)
51.58	1.7718	1.8	(2,0,4)

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Energy Properties

Formation Energy/atom

0.22970

eV/atom

Energy/atom

-3.07138

eV/atom

Energy above Hull

0.2871

eV/atom

Uncorrected Energy

-3.0714

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

2.2803

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003070

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)

aaacgdvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021737

Reference Citation

The crystal structure and related material properties of Mg6NiMo were obtained from the Materials Project database (MP-ID: mp-1021737, 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_Mg6NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71347800
_cell_length_b   5.87115900
_cell_length_c   10.74822100
_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   297.44174060
_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  0.73881200  0.08479000  1.0
  Mg  Mg1  1  0.00000000  0.26118800  0.08479000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32850600  1.0
  Mg  Mg3  1  0.50000000  0.25791600  0.42094300  1.0
  Mg  Mg4  1  0.50000000  0.74208400  0.42094300  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16955600  1.0
  Mg  Mg6  1  0.00000000  0.23881200  0.58479000  1.0
  Mg  Mg7  1  0.00000000  0.76118800  0.58479000  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82850600  1.0
  Mg  Mg9  1  0.50000000  0.75791600  0.92094300  1.0
  Mg  Mg10  1  0.50000000  0.24208400  0.92094300  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66955600  1.0
  Ni  Ni12  1  0.00000000  0.50000000  0.30326300  1.0
  Ni  Ni13  1  0.00000000  0.00000000  0.80326300  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.18721100  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.68721100  1.0

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