LaMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017459 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6C

MP-ID

mp-1017459

Elements

Sites

Density

2.7806

g/cm³

Volume

177.22

Å³

Cell a

7.4094

Cell b

7.4094

Cell c

4.6240

α Angle

90.00

β Angle

90.00

γ Angle

135.73

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
12.90	6.8632	50.3	(1,-1,0)
17.14	5.1725	94.1	(1,0,0)
19.19	4.6240	24.5	(0,0,1)
23.19	3.8348	24.6	(1,-1,1)
25.16	3.5392	44.3	(2,-1,0)
25.84	3.4473	99.0	(1,0,1)
25.97	3.4316	10.5	(2,-2,0)
31.84	2.8104	78.1	(2,-1,1)
32.06	2.7921	6.9	(1,1,0)
32.49	2.7557	100.0	(2,-2,1)
34.69	2.5863	49.8	(2,0,0)
36.47	2.4637	36.9	(3,-2,0)
37.63	2.3902	8.6	(1,1,1)
38.96	2.3120	39.4	(0,0,2)
39.39	2.2877	2.6	(3,-3,0)
39.94	2.2572	80.5	(2,0,1)
41.20	2.1910	6.0	(1,-1,2)
41.53	2.1743	17.5	(3,-2,1)
41.70	2.1658	6.0	(3,-1,0)
42.84	2.1108	19.0	(1,0,2)
44.17	2.0505	5.7	(3,-3,1)
46.29	1.9613	4.3	(3,-1,1)
46.94	1.9356	16.2	(2,-1,2)
47.41	1.9174	4.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.38927

eV/atom

Energy/atom

-2.60445

eV/atom

Energy above Hull

0.4465

eV/atom

Uncorrected Energy

-7.7185

eV/atom

Volume/atom

22.15

Å³

c/a Ratio

0.6241

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

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

0.3229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4256

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.984

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaagjdjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017459

Reference Citation

The crystal structure and related material properties of LaMg6C were obtained from the Materials Project database (MP-ID: mp-1017459, 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_LaMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40939923
_cell_length_b   7.40939923
_cell_length_c   4.62401148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.72509324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6C
_chemical_formula_sum   'La1 Mg6 C1'
_cell_volume   177.21628867
_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
  La  La0  1  0.80255106  0.19744894  0.50000000  1.0
  Mg  Mg1  1  0.30030342  0.20354725  0.50000000  1.0
  Mg  Mg2  1  0.79645275  0.69969658  0.50000000  1.0
  Mg  Mg3  1  0.18447627  0.34287963  0.00000000  1.0
  Mg  Mg4  1  0.65712037  0.81552373  0.00000000  1.0
  Mg  Mg5  1  0.64037245  0.35962755  0.00000000  1.0
  Mg  Mg6  1  0.20496129  0.79503871  0.00000000  1.0
  C  C7  1  0.41376539  0.58623461  0.50000000  1.0

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