LaMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022091 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Cu

MP-ID

mp-1022091

Elements

Sites

Density

3.0179

g/cm³

Volume

383.27

Å³

Cell a

4.9542

Cell b

5.9854

Cell c

12.9252

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
13.70	6.4626	67.7	(0,0,2)
16.32	5.4313	30.6	(0,1,1)
17.90	4.9542	48.3	(1,0,0)
22.61	3.9318	42.1	(1,0,2)
24.32	3.6602	29.8	(1,1,1)
25.47	3.4967	25.3	(0,1,3)
27.61	3.2313	9.1	(0,0,4)
29.86	2.9927	14.2	(0,2,0)
31.31	2.8568	62.4	(1,1,3)
32.98	2.7157	47.3	(0,2,2)
33.10	2.7065	61.5	(1,0,4)
35.03	2.5616	18.5	(1,2,0)
36.27	2.4771	45.9	(2,0,0)
37.78	2.3814	100.0	(1,2,2)
37.91	2.3732	30.8	(0,1,5)
38.94	2.3130	10.8	(2,0,2)
40.00	2.2538	6.5	(2,1,1)
41.11	2.1957	4.4	(0,2,4)
42.22	2.1403	26.8	(1,1,5)
44.84	2.0213	11.1	(2,1,3)
45.17	2.0074	3.9	(1,2,4)
46.03	1.9718	2.4	(0,3,1)
46.18	1.9659	4.4	(2,0,4)
47.66	1.9082	7.7	(2,2,0)

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Energy Properties

Formation Energy/atom

0.03553

eV/atom

Energy/atom

-2.31672

eV/atom

Energy above Hull

0.1275

eV/atom

Uncorrected Energy

-2.3167

eV/atom

Volume/atom

23.95

Å³

c/a Ratio

2.6090

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.5559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.452%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2163

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022091

Reference Citation

The crystal structure and related material properties of LaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022091, 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_LaMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95418100
_cell_length_b   5.98538800
_cell_length_c   12.92518500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Cu
_chemical_formula_sum   'La2 Mg12 Cu2'
_cell_volume   383.26657518
_cell_formula_units_Z   2
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
  La  La0  1  0.50000000  0.50000000  0.19808200  1.0
  La  La1  1  0.50000000  0.00000000  0.69808200  1.0
  Mg  Mg2  1  0.50000000  0.24747400  0.43889700  1.0
  Mg  Mg3  1  0.50000000  0.75252600  0.43889700  1.0
  Mg  Mg4  1  0.00000000  0.75357600  0.07550800  1.0
  Mg  Mg5  1  0.00000000  0.24642400  0.07550800  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.29386000  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.35760800  1.0
  Mg  Mg8  1  0.50000000  0.74747400  0.93889700  1.0
  Mg  Mg9  1  0.50000000  0.25252600  0.93889700  1.0
  Mg  Mg10  1  0.00000000  0.25357600  0.57550800  1.0
  Mg  Mg11  1  0.00000000  0.74642400  0.57550800  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.79386000  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.85760800  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.12163600  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.62163600  1.0

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