Mg14NiMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028358 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NiMo

MP-ID

mp-1028358

Elements

Sites

Density

2.4996

g/cm³

Volume

328.77

Å³

Cell a

6.2463

Cell b

6.2058

Cell c

9.7726

α Angle

90.00

β Angle

90.00

γ Angle

119.79

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
9.05	9.7726	64.8	(0,0,1)
16.35	5.4211	16.8	(1,0,0)
16.46	5.3860	2.2	(1,-1,0)
18.16	4.8863	11.1	(0,0,2)
18.72	4.7406	21.1	(1,0,1)
18.81	4.7170	3.0	(1,-1,1)
24.53	3.6295	8.0	(1,0,2)
24.60	3.6189	1.8	(1,-1,2)
28.77	3.1029	3.4	(1,-2,0)
30.22	2.9574	5.1	(1,-2,1)
32.05	2.7922	4.2	(1,0,3)
33.05	2.7105	12.6	(2,0,0)
33.27	2.6930	30.4	(2,-2,0)
34.23	2.6194	4.0	(1,-2,2)
34.33	2.6119	3.5	(2,0,1)
34.55	2.5962	3.7	(2,-2,1)
34.55	2.5962	3.7	(0,2,1)
36.79	2.4432	35.7	(0,0,4)
37.96	2.3703	53.9	(2,0,2)
38.16	2.3585	100.0	(2,-2,2)
40.13	2.2468	4.0	(1,-2,3)
40.50	2.2274	3.1	(1,0,4)
43.43	2.0836	4.0	(2,0,3)
43.61	2.0756	3.5	(2,-2,3)

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Energy Properties

Formation Energy/atom

0.14662

eV/atom

Energy/atom

-2.31915

eV/atom

Energy above Hull

0.1753

eV/atom

Uncorrected Energy

-2.3192

eV/atom

Volume/atom

20.55

Å³

c/a Ratio

1.5646

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6730

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.7583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2438

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.572

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028358

Reference Citation

The crystal structure and related material properties of Mg14NiMo were obtained from the Materials Project database (MP-ID: mp-1028358, 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_Mg14NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24628348
_cell_length_b   6.20582391
_cell_length_c   9.77263080
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.78596538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiMo
_chemical_formula_sum   'Mg14 Ni1 Mo1'
_cell_volume   328.77281097
_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  0.17035952  0.33517926  0.62500000  1.0
  Mg  Mg1  1  0.17225010  0.83612455  0.62500000  1.0
  Mg  Mg2  1  0.66958748  0.33927087  0.12500000  1.0
  Mg  Mg3  1  0.66467665  0.33078062  0.62500000  1.0
  Mg  Mg4  1  0.66958748  0.83031561  0.12500000  1.0
  Mg  Mg5  1  0.66467665  0.83389503  0.62500000  1.0
  Mg  Mg6  1  0.32280446  0.16202858  0.35396216  1.0
  Mg  Mg7  1  0.32280446  0.16202858  0.89603784  1.0
  Mg  Mg8  1  0.32280446  0.66077688  0.35396216  1.0
  Mg  Mg9  1  0.32280446  0.66077688  0.89603784  1.0
  Mg  Mg10  1  0.84902831  0.17451466  0.36220196  1.0
  Mg  Mg11  1  0.84902831  0.17451466  0.88779804  1.0
  Mg  Mg12  1  0.84463040  0.67231570  0.37146587  1.0
  Mg  Mg13  1  0.84463040  0.67231570  0.87853413  1.0
  Ni  Ni14  1  0.16008748  0.33004324  0.12500000  1.0
  Mo  Mo15  1  0.15023939  0.82511919  0.12500000  1.0

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