Mg14CrSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026481 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrSb

MP-ID

mp-1026481

Elements

Sites

Density

2.3862

g/cm³

Volume

357.71

Å³

Cell a

6.3283

Cell b

6.3092

Cell c

10.3347

α Angle

90.00

β Angle

90.00

γ Angle

119.90

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
8.56	10.3347	55.0	(0,0,1)
16.16	5.4860	14.1	(1,0,0)
16.21	5.4694	7.1	(1,-1,0)
17.16	5.1674	12.2	(0,0,2)
18.31	4.8456	21.2	(1,0,1)
18.35	4.8342	11.5	(1,-1,1)
23.65	3.7615	11.3	(1,0,2)
23.69	3.7561	7.0	(1,-1,2)
25.86	3.4449	4.4	(0,0,3)
28.20	3.1641	2.1	(2,-1,0)
28.29	3.1546	3.7	(1,-2,0)
29.52	3.0255	3.9	(2,-1,1)
29.61	3.0172	6.4	(1,-2,1)
30.64	2.9174	5.8	(1,0,3)
30.67	2.9149	1.8	(1,-1,3)
30.67	2.9149	1.8	(0,1,3)
32.65	2.7430	13.5	(2,0,0)
32.75	2.7347	27.4	(2,-2,0)
33.20	2.6984	2.8	(2,-1,2)
33.28	2.6925	4.7	(1,-2,2)
33.81	2.6512	4.5	(2,0,1)
33.91	2.6437	9.0	(2,-2,1)
34.72	2.5837	39.9	(0,0,4)
37.11	2.4228	50.7	(2,0,2)

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Energy Properties

Formation Energy/atom

0.04548

eV/atom

Energy/atom

-2.24256

eV/atom

Energy above Hull

0.1124

eV/atom

Uncorrected Energy

-2.2306

eV/atom

Volume/atom

22.36

Å³

c/a Ratio

1.6331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0259

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011250

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

0.4775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1930

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.072

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026481

Reference Citation

The crystal structure and related material properties of Mg14CrSb were obtained from the Materials Project database (MP-ID: mp-1026481, 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_Mg14CrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32828513
_cell_length_b   6.30920828
_cell_length_c   10.33473425
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.90033515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrSb
_chemical_formula_sum   'Mg14 Cr1 Sb1'
_cell_volume   357.70592216
_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  0.16711721  0.33355811  0.62500000  1.0
  Mg  Mg1  1  0.16649232  0.83324566  0.62500000  1.0
  Mg  Mg2  1  0.66787357  0.33285306  0.12500000  1.0
  Mg  Mg3  1  0.66654834  0.33370212  0.62500000  1.0
  Mg  Mg4  1  0.66787357  0.83501951  0.12500000  1.0
  Mg  Mg5  1  0.66654834  0.83284522  0.62500000  1.0
  Mg  Mg6  1  0.33278859  0.16976500  0.37365023  1.0
  Mg  Mg7  1  0.33278859  0.16976500  0.87634977  1.0
  Mg  Mg8  1  0.33278859  0.66302459  0.37365023  1.0
  Mg  Mg9  1  0.33278859  0.66302459  0.87634977  1.0
  Mg  Mg10  1  0.83645460  0.16822780  0.37347519  1.0
  Mg  Mg11  1  0.83645460  0.16822780  0.87652481  1.0
  Mg  Mg12  1  0.83162571  0.66581336  0.37653644  1.0
  Mg  Mg13  1  0.83162571  0.66581336  0.87346356  1.0
  Cr  Cr14  1  0.16520147  0.33260023  0.12500000  1.0
  Sb  Sb15  1  0.16503019  0.83251459  0.12500000  1.0

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