CsLaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017492 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsLaMg6

MP-ID

mp-1017492

Elements

Sites

Density

2.8886

g/cm³

Volume

480.17

Å³

Cell a

5.3713

Cell b

7.5229

Cell c

11.8833

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
13.93	6.3563	74.5	(0,1,1)
14.91	5.9416	6.1	(0,0,2)
21.66	4.1026	36.4	(1,1,1)
22.31	3.9845	37.3	(1,0,2)
23.65	3.7615	19.7	(0,2,0)
25.41	3.5049	1.1	(0,1,3)
28.08	3.1781	13.7	(0,2,2)
30.08	2.9708	18.3	(0,0,4)
30.45	2.9353	37.6	(1,1,3)
32.74	2.7352	100.0	(1,2,2)
33.36	2.6856	29.3	(2,0,0)
34.50	2.5997	27.6	(1,0,4)
36.31	2.4739	14.8	(2,1,1)
36.63	2.4536	10.3	(0,3,1)
36.72	2.4473	1.4	(2,0,2)
38.62	2.3314	6.4	(0,2,4)
39.78	2.2663	9.9	(0,1,5)
40.42	2.2318	3.3	(1,3,1)
41.31	2.1857	9.0	(2,2,0)
42.26	2.1386	7.1	(1,2,4)
42.67	2.1188	1.5	(0,3,3)
44.15	2.0513	7.8	(2,2,2)
45.53	1.9922	11.4	(2,0,4)
45.82	1.9805	2.4	(0,0,6)

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Energy Properties

Formation Energy/atom

0.27267

eV/atom

Energy/atom

-1.68068

eV/atom

Energy above Hull

0.3276

eV/atom

Uncorrected Energy

-1.6807

eV/atom

Volume/atom

30.01

Å³

c/a Ratio

2.2124

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017492

Reference Citation

The crystal structure and related material properties of CsLaMg6 were obtained from the Materials Project database (MP-ID: mp-1017492, 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   5.37127300
_cell_length_b   7.52290300
_cell_length_c   11.88325300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLaMg6
_chemical_formula_sum   'Cs2 La2 Mg12'
_cell_volume   480.17332711
_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
  Cs  Cs0  1  0.50000000  0.00000000  0.34891700  1.0
  Cs  Cs1  1  0.50000000  0.50000000  0.84891700  1.0
  La  La2  1  0.00000000  0.00000000  0.15806900  1.0
  La  La3  1  0.00000000  0.50000000  0.65806900  1.0
  Mg  Mg4  1  0.00000000  0.70496300  0.41228600  1.0
  Mg  Mg5  1  0.00000000  0.29503700  0.41228600  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.65644700  1.0
  Mg  Mg7  1  0.50000000  0.75314900  0.58872000  1.0
  Mg  Mg8  1  0.50000000  0.24685100  0.58872000  1.0
  Mg  Mg9  1  0.50000000  0.00000000  0.83458900  1.0
  Mg  Mg10  1  0.00000000  0.20496300  0.91228600  1.0
  Mg  Mg11  1  0.00000000  0.79503700  0.91228600  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.15644700  1.0
  Mg  Mg13  1  0.50000000  0.25314900  0.08872000  1.0
  Mg  Mg14  1  0.50000000  0.74685100  0.08872000  1.0
  Mg  Mg15  1  0.50000000  0.50000000  0.33458900  1.0

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