Mg6NiSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021706 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiSb

MP-ID

mp-1021706

Elements

Sites

Density

3.2758

g/cm³

Volume

330.80

Å³

Cell a

4.8486

Cell b

6.4013

Cell c

10.6581

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
16.15	5.4876	10.0	(0,1,1)
16.64	5.3290	39.7	(0,0,2)
18.30	4.8486	30.4	(1,0,0)
24.50	3.6335	13.5	(1,1,1)
24.83	3.5863	28.1	(1,0,2)
27.87	3.2007	11.4	(0,2,0)
28.74	3.1064	3.4	(0,1,3)
32.64	2.7438	33.8	(0,2,2)
33.55	2.6712	13.3	(1,2,0)
33.64	2.6645	16.8	(0,0,4)
34.28	2.6156	4.5	(1,1,3)
37.08	2.4243	33.1	(2,0,0)
37.67	2.3880	100.0	(1,2,2)
38.55	2.3351	45.4	(1,0,4)
40.69	2.2175	2.0	(2,1,1)
40.90	2.2067	8.2	(2,0,2)
43.24	2.0923	1.9	(0,3,1)
44.23	2.0478	5.6	(0,2,4)
44.81	2.0224	1.7	(0,1,5)
47.02	1.9325	5.3	(2,2,0)
47.32	1.9210	1.0	(1,3,1)
47.58	1.9112	1.7	(2,1,3)
48.24	1.8864	10.6	(1,2,4)
49.85	1.8292	1.0	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.01958

eV/atom

Energy/atom

-2.48107

eV/atom

Energy above Hull

0.1716

eV/atom

Uncorrected Energy

-2.4571

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

2.1982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.750

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

0.3246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2922

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgftz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021706

Reference Citation

The crystal structure and related material properties of Mg6NiSb were obtained from the Materials Project database (MP-ID: mp-1021706, 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_Mg6NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84856000
_cell_length_b   6.40133600
_cell_length_c   10.65805200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiSb
_chemical_formula_sum   'Mg12 Ni2 Sb2'
_cell_volume   330.79674888
_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  0.24714900  0.58516300  1.0
  Mg  Mg1  1  0.50000000  0.75285100  0.58516300  1.0
  Mg  Mg2  1  0.00000000  0.27117400  0.41256100  1.0
  Mg  Mg3  1  0.00000000  0.72882600  0.41256100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67457900  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.16211300  1.0
  Mg  Mg6  1  0.50000000  0.74714900  0.08516300  1.0
  Mg  Mg7  1  0.50000000  0.25285100  0.08516300  1.0
  Mg  Mg8  1  0.00000000  0.77117400  0.91256100  1.0
  Mg  Mg9  1  0.00000000  0.22882600  0.91256100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17457900  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.66211300  1.0
  Ni  Ni12  1  0.50000000  0.00000000  0.83402800  1.0
  Ni  Ni13  1  0.50000000  0.50000000  0.33402800  1.0
  Sb  Sb14  1  0.50000000  0.00000000  0.33383700  1.0
  Sb  Sb15  1  0.50000000  0.50000000  0.83383700  1.0

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