Mg14NiSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028357 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NiSb

MP-ID

mp-1028357

Elements

Sites

Density

2.4785

g/cm³

Volume

348.87

Å³

Cell a

6.2470

Cell b

6.3015

Cell c

10.2636

α Angle

90.00

β Angle

90.00

γ Angle

120.29

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
8.62	10.2636	70.5	(0,0,1)
16.29	5.4413	4.2	(1,-1,0)
16.43	5.3942	16.5	(1,0,0)
17.28	5.1318	14.1	(0,0,2)
18.46	4.8075	3.6	(1,-1,1)
18.46	4.8075	3.6	(0,1,1)
18.58	4.7749	24.6	(1,0,1)
23.83	3.7333	5.4	(1,-1,2)
23.93	3.7180	12.1	(1,0,2)
26.05	3.4212	3.3	(0,0,3)
28.33	3.1507	4.3	(1,-2,0)
28.58	3.1233	1.4	(2,-1,0)
29.66	3.0120	6.8	(1,-2,1)
29.90	2.9880	2.9	(2,-1,1)
30.87	2.8963	3.2	(1,-1,3)
30.95	2.8891	5.9	(1,0,3)
32.92	2.7206	28.0	(2,-2,0)
33.22	2.6971	13.4	(2,0,0)
33.37	2.6851	5.4	(1,-2,2)
33.59	2.6680	1.9	(2,-1,2)
34.09	2.6298	9.7	(2,-2,1)
34.38	2.6085	4.7	(2,0,1)
34.97	2.5659	39.0	(0,0,4)
37.41	2.4037	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.00134

eV/atom

Energy/atom

-2.04464

eV/atom

Energy above Hull

0.0969

eV/atom

Uncorrected Energy

-2.0326

eV/atom

Volume/atom

21.80

Å³

c/a Ratio

1.6430

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

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

0.3466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2230

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.807

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028357

Reference Citation

The crystal structure and related material properties of Mg14NiSb were obtained from the Materials Project database (MP-ID: mp-1028357, 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_Mg14NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24696543
_cell_length_b   6.30145820
_cell_length_c   10.26358269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.28898437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiSb
_chemical_formula_sum   'Mg14 Ni1 Sb1'
_cell_volume   348.87330153
_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  0.16842530  0.33421215  0.62500000  1.0
  Mg  Mg1  1  0.16927639  0.83463769  0.62500000  1.0
  Mg  Mg2  1  0.67287699  0.33734136  0.12500000  1.0
  Mg  Mg3  1  0.66504229  0.33111922  0.62500000  1.0
  Mg  Mg4  1  0.67287699  0.83553463  0.12500000  1.0
  Mg  Mg5  1  0.66504229  0.83392207  0.62500000  1.0
  Mg  Mg6  1  0.32899111  0.17319037  0.36313015  1.0
  Mg  Mg7  1  0.32899111  0.17319037  0.88686985  1.0
  Mg  Mg8  1  0.32899111  0.65580174  0.36313015  1.0
  Mg  Mg9  1  0.32899111  0.65580174  0.88686985  1.0
  Mg  Mg10  1  0.84181802  0.17090951  0.36547161  1.0
  Mg  Mg11  1  0.84181802  0.17090951  0.88452839  1.0
  Mg  Mg12  1  0.83087551  0.66543825  0.38006043  1.0
  Mg  Mg13  1  0.83087551  0.66543825  0.86993957  1.0
  Ni  Ni14  1  0.16437290  0.33218595  0.12500000  1.0
  Sb  Sb15  1  0.16073537  0.83036719  0.12500000  1.0

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