Mg14CrBi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026499 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrBi

MP-ID

mp-1026499

Elements

Sites

Density

2.7336

g/cm³

Volume

365.24

Å³

Cell a

6.3741

Cell b

6.3648

Cell c

10.3905

α Angle

90.00

β Angle

90.00

γ Angle

119.95

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
8.51	10.3905	100.0	(0,0,0,1)
16.05	5.5228	26.4	(1,0,-1,0)
16.07	5.5147	25.3	(1,-1,0,0)
17.07	5.1952	23.2	(0,0,0,2)
18.19	4.8767	40.3	(1,0,-1,1)
18.21	4.8712	40.4	(1,-1,0,1)
23.51	3.7841	22.4	(1,0,-1,2)
23.53	3.7815	24.4	(1,-1,0,2)
25.72	3.4635	9.3	(0,0,0,3)
28.00	3.1870	3.8	(2,-1,-1,0)
28.00	3.1870	3.8	(1,1,-2,0)
28.04	3.1824	7.3	(1,-2,1,0)
29.31	3.0469	7.0	(2,-1,-1,1)
29.31	3.0469	7.0	(1,1,-2,1)
29.35	3.0429	12.9	(1,-2,1,1)
30.46	2.9342	11.8	(1,0,-1,3)
30.48	2.9330	13.0	(1,-1,0,3)
32.42	2.7614	14.7	(2,0,-2,0)
32.47	2.7574	30.2	(2,-2,0,0)
32.97	2.7166	10.2	(2,-1,-1,2)
33.01	2.7137	9.6	(1,-2,1,2)
33.58	2.6688	9.2	(2,0,-2,1)
33.63	2.6651	18.4	(2,-2,0,1)
34.53	2.5976	37.8	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.07462

eV/atom

Energy/atom

-2.19849

eV/atom

Energy above Hull

0.1025

eV/atom

Uncorrected Energy

-2.1985

eV/atom

Volume/atom

22.83

Å³

c/a Ratio

1.6301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0558

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011100

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

0.6564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1865

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026499

Reference Citation

The crystal structure and related material properties of Mg14CrBi were obtained from the Materials Project database (MP-ID: mp-1026499, 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

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Raw CIF Data

# generated using pymatgen
data_Mg14CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37405871
_cell_length_b   6.36478184
_cell_length_c   10.39044757
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95187245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrBi
_chemical_formula_sum   'Mg14 Cr1 Bi1'
_cell_volume   365.23709665
_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  0.16687278  0.33343589  0.62500000  1.0
  Mg  Mg1  1  0.16660041  0.83329971  0.62500000  1.0
  Mg  Mg2  1  0.66786489  0.33298376  0.12500000  1.0
  Mg  Mg3  1  0.66665416  0.33345717  0.62500000  1.0
  Mg  Mg4  1  0.66786489  0.83488013  0.12500000  1.0
  Mg  Mg5  1  0.66665416  0.83319599  0.62500000  1.0
  Mg  Mg6  1  0.33386342  0.17275031  0.37556032  1.0
  Mg  Mg7  1  0.33386342  0.17275031  0.87443968  1.0
  Mg  Mg8  1  0.33386342  0.66111411  0.37556032  1.0
  Mg  Mg9  1  0.33386342  0.66111411  0.87443968  1.0
  Mg  Mg10  1  0.83717719  0.16858909  0.37291576  1.0
  Mg  Mg11  1  0.83717719  0.16858909  0.87708424  1.0
  Mg  Mg12  1  0.82888513  0.66444306  0.37945424  1.0
  Mg  Mg13  1  0.82888513  0.66444306  0.87054576  1.0
  Cr  Cr14  1  0.16607490  0.33303695  0.12500000  1.0
  Bi  Bi15  1  0.16383548  0.83191724  0.12500000  1.0

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