Mg14CuC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026904 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuC

MP-ID

mp-1026904

Elements

Sites

Density

2.0548

g/cm³

Volume

336.05

Å³

Cell a

6.3418

Cell b

6.6998

Cell c

9.3146

α Angle

90.00

β Angle

90.00

γ Angle

121.89

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
9.50	9.3146	27.3	(0,0,1)
15.58	5.6888	5.3	(1,-1,0)
16.46	5.3848	7.2	(1,0,0)
18.27	4.8550	11.1	(1,-1,1)
19.04	4.6619	12.4	(1,0,1)
19.06	4.6573	4.9	(0,0,2)
24.71	3.6037	10.1	(1,-1,2)
25.28	3.5226	3.7	(1,0,2)
28.20	3.1643	1.6	(2,-1,0)
28.20	3.1643	1.6	(1,1,0)
28.75	3.1049	1.9	(0,0,3)
29.82	2.9961	5.6	(2,-1,1)
31.45	2.8444	8.4	(2,-2,0)
31.45	2.8444	8.4	(0,2,0)
32.86	2.7254	6.0	(1,-1,3)
33.28	2.6924	18.9	(2,0,0)
33.31	2.6898	9.6	(1,0,3)
34.26	2.6173	4.9	(2,-1,2)
34.68	2.5865	3.3	(2,0,1)
37.03	2.4275	100.0	(2,-2,2)
38.63	2.3309	23.4	(2,0,2)
38.67	2.3287	17.9	(0,0,4)
39.58	2.2772	5.1	(1,-2,3)
40.71	2.2162	1.6	(2,-1,3)

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Energy Properties

Formation Energy/atom

0.19766

eV/atom

Energy/atom

-4.75011

eV/atom

Energy above Hull

0.2141

eV/atom

Uncorrected Energy

-2.0414

eV/atom

Volume/atom

21.00

Å³

c/a Ratio

1.4688

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

0.063

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

0.4332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3237

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026904

Reference Citation

The crystal structure and related material properties of Mg14CuC were obtained from the Materials Project database (MP-ID: mp-1026904, 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_Mg14CuC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34179524
_cell_length_b   6.69980825
_cell_length_c   9.31462377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.88570822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuC
_chemical_formula_sum   'Mg14 Cu1 C1'
_cell_volume   336.04738839
_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  0.18365784  0.34182842  0.62500000  1.0
  Mg  Mg1  1  0.17897801  0.83948851  0.62500000  1.0
  Mg  Mg2  1  0.78972518  0.40698528  0.12500000  1.0
  Mg  Mg3  1  0.65411332  0.32795211  0.62500000  1.0
  Mg  Mg4  1  0.78972518  0.88273890  0.12500000  1.0
  Mg  Mg5  1  0.65411332  0.82616021  0.62500000  1.0
  Mg  Mg6  1  0.30395342  0.12476069  0.30521902  1.0
  Mg  Mg7  1  0.30395342  0.12476069  0.94478098  1.0
  Mg  Mg8  1  0.30395342  0.67919373  0.30521902  1.0
  Mg  Mg9  1  0.30395342  0.67919373  0.94478098  1.0
  Mg  Mg10  1  0.82592017  0.16296059  0.37573353  1.0
  Mg  Mg11  1  0.82592017  0.16296059  0.87426647  1.0
  Mg  Mg12  1  0.81708255  0.65854177  0.37673419  1.0
  Mg  Mg13  1  0.81708255  0.65854177  0.87326581  1.0
  Cu  Cu14  1  0.15819928  0.32909914  0.12500000  1.0
  C  C15  1  0.08966871  0.79483386  0.12500000  1.0

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