LaMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022112 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Cu

MP-ID

mp-1022112

Elements

Sites

Density

3.0357

g/cm³

Volume

381.02

Å³

Cell a

4.8802

Cell b

6.2825

Cell c

12.4274

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
14.25	6.2137	18.3	(0,0,2)
15.81	5.6067	96.1	(0,1,1)
18.18	4.8802	8.7	(1,0,0)
23.18	3.8380	49.7	(1,0,2)
24.18	3.6811	42.0	(1,1,1)
25.76	3.4583	6.5	(0,1,3)
28.41	3.1412	15.4	(0,2,0)
28.73	3.1069	8.4	(0,0,4)
31.71	2.8217	67.6	(1,1,3)
31.92	2.8034	44.9	(0,2,2)
33.94	2.6414	3.6	(1,2,0)
34.21	2.6208	68.1	(1,0,4)
36.83	2.4401	42.3	(2,0,0)
36.98	2.4309	100.0	(1,2,2)
38.97	2.3112	22.1	(0,1,5)
39.68	2.2713	3.1	(2,0,2)
40.31	2.2374	19.0	(2,1,1)
40.85	2.2089	6.1	(0,2,4)
43.32	2.0888	10.2	(1,1,5)
43.70	2.0712	6.7	(0,0,6)
43.84	2.0650	7.5	(0,3,1)
45.05	2.0124	13.3	(1,2,4)
45.49	1.9938	2.9	(2,1,3)
47.16	1.9270	7.6	(2,2,0)

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Energy Properties

Formation Energy/atom

0.04891

eV/atom

Energy/atom

-2.30334

eV/atom

Energy above Hull

0.1408

eV/atom

Uncorrected Energy

-2.3033

eV/atom

Volume/atom

23.81

Å³

c/a Ratio

2.5465

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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)

aaacgehf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022112

Reference Citation

The crystal structure and related material properties of LaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022112, 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   4.88021300
_cell_length_b   6.28245400
_cell_length_c   12.42740600
_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   381.02070978
_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  0.00000000  0.70127200  1.0
  La  La1  1  0.50000000  0.50000000  0.20127200  1.0
  Mg  Mg2  1  0.00000000  0.24963400  0.55897600  1.0
  Mg  Mg3  1  0.00000000  0.75036600  0.55897600  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.80742100  1.0
  Mg  Mg5  1  0.50000000  0.74973900  0.92742900  1.0
  Mg  Mg6  1  0.50000000  0.25026100  0.92742900  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.65048700  1.0
  Mg  Mg8  1  0.00000000  0.74963400  0.05897600  1.0
  Mg  Mg9  1  0.00000000  0.25036600  0.05897600  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.30742100  1.0
  Mg  Mg11  1  0.50000000  0.24973900  0.42742900  1.0
  Mg  Mg12  1  0.50000000  0.75026100  0.42742900  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.15048700  1.0
  Cu  Cu14  1  0.00000000  0.00000000  0.86801100  1.0
  Cu  Cu15  1  0.00000000  0.50000000  0.36801100  1.0

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