Mg14CuW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026899 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuW

MP-ID

mp-1026899

Elements

Sites

Density

2.9596

g/cm³

Volume

329.72

Å³

Cell a

6.2106

Cell b

6.2327

Cell c

9.8476

α Angle

90.00

β Angle

90.00

γ Angle

120.12

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
8.98	9.8476	100.0	(0,0,1)
16.44	5.3912	15.4	(1,-1,0)
16.50	5.3721	26.2	(1,0,0)
18.02	4.9238	19.7	(0,0,2)
18.76	4.7289	21.9	(1,-1,1)
18.82	4.7160	36.2	(1,0,1)
24.48	3.6357	11.3	(1,-1,2)
24.52	3.6298	16.9	(1,0,2)
27.17	3.2825	4.3	(0,0,3)
28.65	3.1163	6.4	(1,-2,0)
28.75	3.1053	4.0	(2,-1,0)
30.08	2.9711	10.7	(1,-2,1)
30.18	2.9615	7.1	(2,-1,1)
31.92	2.8037	3.1	(1,-1,3)
31.92	2.8037	3.1	(0,1,3)
31.95	2.8010	8.8	(1,0,3)
33.24	2.6956	27.7	(2,-2,0)
33.36	2.6860	13.2	(2,0,0)
34.05	2.6332	8.1	(1,-2,2)
34.14	2.6265	5.1	(2,-1,2)
34.50	2.6000	7.4	(2,-2,1)
34.50	2.6000	7.4	(0,2,1)
34.61	2.5914	7.3	(2,0,1)
36.50	2.4619	31.1	(0,0,4)

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Energy Properties

Formation Energy/atom

0.16862

eV/atom

Energy/atom

-7.36793

eV/atom

Energy above Hull

0.1850

eV/atom

Uncorrected Energy

-2.3036

eV/atom

Volume/atom

20.61

Å³

c/a Ratio

1.5856

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

0.000

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

1.3888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2831

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026899

Reference Citation

The crystal structure and related material properties of Mg14CuW were obtained from the Materials Project database (MP-ID: mp-1026899, 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_Mg14CuW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21054665
_cell_length_b   6.23267027
_cell_length_c   9.84755313
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11791410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuW
_chemical_formula_sum   'Mg14 Cu1 W1'
_cell_volume   329.72030827
_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  0.16940491  0.33470195  0.62500000  1.0
  Mg  Mg1  1  0.16969646  0.83484773  0.62500000  1.0
  Mg  Mg2  1  0.66702276  0.33742267  0.12500000  1.0
  Mg  Mg3  1  0.66551046  0.33261251  0.62500000  1.0
  Mg  Mg4  1  0.66702276  0.82959909  0.12500000  1.0
  Mg  Mg5  1  0.66551046  0.83289694  0.62500000  1.0
  Mg  Mg6  1  0.32390936  0.15956356  0.35867229  1.0
  Mg  Mg7  1  0.32390936  0.15956356  0.89132771  1.0
  Mg  Mg8  1  0.32390936  0.66434680  0.35867229  1.0
  Mg  Mg9  1  0.32390936  0.66434680  0.89132771  1.0
  Mg  Mg10  1  0.84092660  0.17046380  0.36617807  1.0
  Mg  Mg11  1  0.84092660  0.17046380  0.88382193  1.0
  Mg  Mg12  1  0.84491553  0.67245827  0.36886762  1.0
  Mg  Mg13  1  0.84491553  0.67245827  0.88113238  1.0
  Cu  Cu14  1  0.16639959  0.33319929  0.12500000  1.0
  W  W15  1  0.16211089  0.83105495  0.12500000  1.0

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