LaMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017461 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6C

MP-ID

mp-1017461

Elements

Sites

Density

2.7082

g/cm³

Volume

363.90

Å³

Cell a

4.5839

Cell b

6.8056

Cell c

11.6648

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
15.07	5.8783	71.6	(0,1,1)
15.19	5.8324	45.1	(0,0,2)
19.36	4.5839	32.7	(1,0,0)
24.63	3.6148	75.6	(1,1,1)
24.70	3.6040	30.4	(1,0,2)
26.19	3.4028	10.0	(0,2,0)
26.40	3.3761	36.2	(0,1,3)
30.41	2.9391	64.6	(0,2,2)
30.66	2.9162	10.2	(0,0,4)
32.78	2.7323	17.6	(1,2,0)
32.95	2.7184	20.2	(1,1,3)
36.31	2.4742	100.0	(1,2,2)
36.52	2.4605	69.8	(1,0,4)
39.31	2.2920	31.5	(2,0,0)
40.51	2.2268	9.1	(0,3,1)
40.75	2.2143	10.5	(0,2,4)
40.89	2.2069	11.9	(0,1,5)
42.33	2.1354	10.7	(2,1,1)
42.37	2.1332	7.0	(2,0,2)
45.27	2.0030	10.9	(1,3,1)
45.49	1.9939	9.0	(1,2,4)
45.62	1.9885	12.5	(1,1,5)
46.34	1.9594	6.5	(0,3,3)
46.72	1.9441	3.2	(0,0,6)

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Energy Properties

Formation Energy/atom

0.49291

eV/atom

Energy/atom

-2.50082

eV/atom

Energy above Hull

0.5501

eV/atom

Uncorrected Energy

-2.5008

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

2.5448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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)

aaacgcrs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017461

Reference Citation

The crystal structure and related material properties of LaMg6C were obtained from the Materials Project database (MP-ID: mp-1017461, 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_LaMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58389200
_cell_length_b   6.80557900
_cell_length_c   11.66484100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6C
_chemical_formula_sum   'La2 Mg12 C2'
_cell_volume   363.89683632
_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  0.00000000  0.50000000  0.30280200  1.0
  La  La1  1  0.00000000  0.00000000  0.80280200  1.0
  Mg  Mg2  1  0.00000000  0.25945700  0.07796600  1.0
  Mg  Mg3  1  0.00000000  0.74054300  0.07796600  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83462300  1.0
  Mg  Mg5  1  0.50000000  0.27186500  0.92549100  1.0
  Mg  Mg6  1  0.50000000  0.72813500  0.92549100  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66756500  1.0
  Mg  Mg8  1  0.00000000  0.75945700  0.57796600  1.0
  Mg  Mg9  1  0.00000000  0.24054300  0.57796600  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33462300  1.0
  Mg  Mg11  1  0.50000000  0.77186500  0.42549100  1.0
  Mg  Mg12  1  0.50000000  0.22813500  0.42549100  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16756500  1.0
  C  C14  1  0.50000000  0.50000000  0.18809700  1.0
  C  C15  1  0.50000000  0.00000000  0.68809700  1.0

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