LaMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022087 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Co

MP-ID

mp-1022087

Elements

Sites

Density

3.0894

g/cm³

Volume

369.44

Å³

Cell a

4.9622

Cell b

5.7792

Cell c

12.8827

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
13.75	6.4414	80.1	(0,0,2)
16.81	5.2729	30.8	(0,1,1)
17.88	4.9622	49.0	(1,0,0)
22.62	3.9310	44.3	(1,0,2)
24.64	3.6137	34.9	(1,1,1)
25.85	3.4469	19.5	(0,1,3)
27.70	3.2207	13.0	(0,0,4)
30.95	2.8896	12.9	(0,2,0)
31.61	2.8309	55.3	(1,1,3)
33.16	2.7015	72.9	(1,0,4)
34.00	2.6365	48.5	(0,2,2)
35.97	2.4971	17.1	(1,2,0)
36.21	2.4811	48.6	(2,0,0)
38.25	2.3533	28.0	(0,1,5)
38.67	2.3283	100.0	(1,2,2)
38.90	2.3153	12.6	(2,0,2)
40.17	2.2450	7.1	(2,1,1)
42.01	2.1508	6.5	(0,2,4)
42.52	2.1263	23.0	(1,1,5)
45.02	2.0137	8.8	(2,1,3)
45.99	1.9734	7.1	(1,2,4)
46.06	1.9706	3.4	(1,0,6)
46.19	1.9655	6.4	(2,0,4)
47.74	1.9052	2.4	(0,3,1)

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Energy Properties

Formation Energy/atom

0.13553

eV/atom

Energy/atom

-2.59600

eV/atom

Energy above Hull

0.1917

eV/atom

Uncorrected Energy

-2.5960

eV/atom

Volume/atom

23.09

Å³

c/a Ratio

2.5962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003020

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

0.3506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2100

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgehi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022087

Reference Citation

The crystal structure and related material properties of LaMg6Co were obtained from the Materials Project database (MP-ID: mp-1022087, 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

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Raw CIF Data

# generated using pymatgen
data_LaMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96218100
_cell_length_b   5.77921400
_cell_length_c   12.88270400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Co
_chemical_formula_sum   'La2 Mg12 Co2'
_cell_volume   369.44382004
_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  0.19252700  1.0
  La  La1  1  0.50000000  0.00000000  0.69252700  1.0
  Mg  Mg2  1  0.50000000  0.25221800  0.44215800  1.0
  Mg  Mg3  1  0.50000000  0.74778200  0.44215800  1.0
  Mg  Mg4  1  0.00000000  0.75828700  0.07651500  1.0
  Mg  Mg5  1  0.00000000  0.24171300  0.07651500  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.28542400  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.35692800  1.0
  Mg  Mg8  1  0.50000000  0.75221800  0.94215800  1.0
  Mg  Mg9  1  0.50000000  0.24778200  0.94215800  1.0
  Mg  Mg10  1  0.00000000  0.25828700  0.57651500  1.0
  Mg  Mg11  1  0.00000000  0.74171300  0.57651500  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.78542400  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.85692800  1.0
  Co  Co14  1  0.50000000  0.00000000  0.12777200  1.0
  Co  Co15  1  0.50000000  0.50000000  0.62777200  1.0

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