CsLaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026767 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsLaMg14

MP-ID

mp-1026767

Elements

Sites

Density

2.3587

g/cm³

Volume

430.90

Å³

Cell a

6.8734

Cell b

6.8734

Cell c

10.5320

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.88	5.9525	51.3	(1,0,-1,0)
16.84	5.2660	14.9	(0,0,0,2)
22.54	3.9441	51.2	(1,0,-1,2)
25.93	3.4367	16.5	(2,-1,-1,0)
30.02	2.9763	32.1	(2,0,-2,0)
31.07	2.8780	6.6	(2,-1,-1,2)
31.07	2.8780	13.2	(1,1,-2,2)
34.05	2.6330	22.5	(0,0,0,4)
34.62	2.5911	100.0	(2,0,-2,2)
37.34	2.4080	10.9	(1,0,-1,4)
40.08	2.2498	12.7	(3,-1,-2,0)
43.29	2.0901	5.6	(2,-1,-1,4)
43.29	2.0901	2.8	(1,-2,1,4)
43.75	2.0689	4.1	(3,-1,-2,2)
43.75	2.0689	8.2	(2,1,-3,2)
45.73	1.9842	2.3	(3,0,-3,0)
45.73	1.9842	1.1	(0,3,-3,0)
46.02	1.9721	19.4	(2,0,-2,4)
49.06	1.8567	4.1	(3,0,-3,2)
49.06	1.8567	2.0	(0,3,-3,2)
53.31	1.7183	17.7	(4,-2,-2,0)
53.58	1.7105	10.8	(3,-1,-2,4)
54.50	1.6837	4.7	(1,0,-1,6)
55.67	1.6509	3.3	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

0.17967

eV/atom

Energy/atom

-1.61224

eV/atom

Energy above Hull

0.2071

eV/atom

Uncorrected Energy

-1.6122

eV/atom

Volume/atom

26.93

Å³

c/a Ratio

1.5323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.9919

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1326

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026767

Reference Citation

The crystal structure and related material properties of CsLaMg14 were obtained from the Materials Project database (MP-ID: mp-1026767, 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_CsLaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87334797
_cell_length_b   6.87334733
_cell_length_c   10.53200579
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLaMg14
_chemical_formula_sum   'Cs1 La1 Mg14'
_cell_volume   430.90182049
_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  0.16666700  0.33333300  0.62500000  1.0
  La  La1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.17520484  0.83760192  0.12500000  1.0
  Mg  Mg3  1  0.17208529  0.83604214  0.62500000  1.0
  Mg  Mg4  1  0.66239808  0.32479516  0.12500000  1.0
  Mg  Mg5  1  0.66395786  0.32791471  0.62500000  1.0
  Mg  Mg6  1  0.66239808  0.83760192  0.12500000  1.0
  Mg  Mg7  1  0.66395786  0.83604214  0.62500000  1.0
  Mg  Mg8  1  0.34500702  0.15499298  0.36737890  1.0
  Mg  Mg9  1  0.34500702  0.15499298  0.88262110  1.0
  Mg  Mg10  1  0.34500702  0.69001503  0.36737890  1.0
  Mg  Mg11  1  0.34500702  0.69001503  0.88262110  1.0
  Mg  Mg12  1  0.80998497  0.15499298  0.36737890  1.0
  Mg  Mg13  1  0.80998497  0.15499298  0.88262110  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37468899  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87531101  1.0

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