Mg14CrCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026890 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrCu

MP-ID

mp-1026890

Elements

Sites

Density

2.2341

g/cm³

Volume

338.79

Å³

Cell a

6.2504

Cell b

6.2662

Cell c

9.9967

α Angle

90.00

β Angle

90.00

γ Angle

120.08

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
8.85	9.9967	29.6	(0,0,1)
16.39	5.4084	7.2	(1,0,0)
17.74	4.9983	5.1	(0,0,2)
18.65	4.7569	9.7	(1,0,1)
24.25	3.6708	4.0	(1,0,2)
28.49	3.1331	1.6	(1,-2,0)
29.89	2.9897	2.3	(1,-2,1)
31.54	2.8370	1.9	(1,0,3)
33.04	2.7111	25.3	(2,-2,0)
33.13	2.7042	13.2	(2,0,0)
33.76	2.6547	1.9	(1,-2,2)
34.27	2.6165	3.3	(2,-2,1)
34.35	2.6104	1.7	(2,0,1)
35.93	2.4992	37.1	(0,0,4)
37.75	2.3831	100.0	(2,-2,2)
37.83	2.3784	48.8	(2,0,2)
39.48	2.2826	2.0	(1,-2,3)
39.73	2.2687	1.4	(1,0,4)
43.01	2.1030	3.4	(2,-2,3)
43.08	2.0998	1.6	(2,0,3)
45.36	1.9993	1.3	(0,0,5)
48.03	1.8944	1.0	(3,-2,2)
48.03	1.8944	1.0	(1,2,2)
48.55	1.8753	1.1	(1,0,5)

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Energy Properties

Formation Energy/atom

0.11570

eV/atom

Energy/atom

-2.17048

eV/atom

Energy above Hull

0.1342

eV/atom

Uncorrected Energy

-2.1705

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

1.5994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5657

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010520

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

0.9331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1611

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026890

Reference Citation

The crystal structure and related material properties of Mg14CrCu were obtained from the Materials Project database (MP-ID: mp-1026890, 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_Mg14CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25037329
_cell_length_b   6.26618775
_cell_length_c   9.99665054
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08373762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrCu
_chemical_formula_sum   'Mg14 Cr1 Cu1'
_cell_volume   338.78753799
_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  0.16905358  0.33452629  0.62500000  1.0
  Mg  Mg1  1  0.16927156  0.83463528  0.62500000  1.0
  Mg  Mg2  1  0.67084964  0.33918737  0.12500000  1.0
  Mg  Mg3  1  0.66489597  0.33208044  0.62500000  1.0
  Mg  Mg4  1  0.67084964  0.83166127  0.12500000  1.0
  Mg  Mg5  1  0.66489597  0.83281453  0.62500000  1.0
  Mg  Mg6  1  0.32598739  0.16444643  0.36128054  1.0
  Mg  Mg7  1  0.32598739  0.16444643  0.88871946  1.0
  Mg  Mg8  1  0.32598739  0.66154196  0.36128054  1.0
  Mg  Mg9  1  0.32598739  0.66154196  0.88871946  1.0
  Mg  Mg10  1  0.83907785  0.16953942  0.36904680  1.0
  Mg  Mg11  1  0.83907785  0.16953942  0.88095320  1.0
  Mg  Mg12  1  0.83833305  0.66916703  0.37314518  1.0
  Mg  Mg13  1  0.83833305  0.66916703  0.87685482  1.0
  Cr  Cr14  1  0.16409656  0.83204778  0.12500000  1.0
  Cu  Cu15  1  0.16731572  0.33365736  0.12500000  1.0

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