CsLaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021161 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsLaMg6

MP-ID

mp-1021161

Elements

Sites

Density

2.6589

g/cm³

Volume

260.83

Å³

Cell a

7.7171

Cell b

7.7171

Cell c

5.0007

α Angle

90.00

β Angle

90.00

γ Angle

118.86

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
13.10	6.7588	14.8	(1,0,-1,0)
13.33	6.6445	38.0	(1,-1,0,0)
17.74	5.0007	48.6	(0,0,0,1)
22.11	4.0200	12.5	(1,0,-1,1)
22.25	3.9956	47.0	(1,-1,0,1)
22.65	3.9249	33.4	(1,1,-2,0)
23.05	3.8578	40.0	(2,-1,-1,0)
26.37	3.3794	42.6	(2,0,-2,0)
26.84	3.3222	3.2	(2,-2,0,0)
28.92	3.0875	30.7	(1,1,-2,1)
29.24	3.0545	100.0	(2,-1,-1,1)
31.96	2.8000	90.4	(2,0,-2,1)
32.35	2.7672	16.2	(2,-2,0,1)
34.95	2.5673	11.2	(2,1,-3,0)
35.40	2.5358	3.0	(3,-1,-2,0)
35.67	2.5174	35.2	(3,-2,-1,0)
35.92	2.5004	32.4	(0,0,0,2)
38.39	2.3450	2.2	(1,0,-1,2)
38.47	2.3402	6.0	(1,-1,0,2)
39.45	2.2839	5.8	(2,1,-3,1)
40.02	2.2529	8.5	(3,0,-3,0)
40.10	2.2486	19.8	(3,-2,-1,1)
40.74	2.2148	2.9	(3,-3,0,0)
42.89	2.1088	12.3	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

0.23665

eV/atom

Energy/atom

-1.71670

eV/atom

Energy above Hull

0.2916

eV/atom

Uncorrected Energy

-1.7167

eV/atom

Volume/atom

32.60

Å³

c/a Ratio

0.6480

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

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

0.000

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

0.8961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1760

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaegbwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021161

Reference Citation

The crystal structure and related material properties of CsLaMg6 were obtained from the Materials Project database (MP-ID: mp-1021161, 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_CsLaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71712391
_cell_length_b   7.71712391
_cell_length_c   5.00070200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.85877837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLaMg6
_chemical_formula_sum   'Cs1 La1 Mg6'
_cell_volume   260.82716073
_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
  Cs  Cs0  1  0.28756700  0.71243300  0.50000000  1.0
  La  La1  1  0.88734600  0.11265400  0.50000000  1.0
  Mg  Mg2  1  0.38904700  0.22056200  0.50000000  1.0
  Mg  Mg3  1  0.77943800  0.61095300  0.50000000  1.0
  Mg  Mg4  1  0.25328300  0.34391600  0.00000000  1.0
  Mg  Mg5  1  0.65608400  0.74671700  0.00000000  1.0
  Mg  Mg6  1  0.68921500  0.31078500  0.00000000  1.0
  Mg  Mg7  1  0.07654000  0.92346000  0.00000000  1.0

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