CsMg14Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026866 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Cu

MP-ID

mp-1026866

Elements

Sites

Density

2.2697

g/cm³

Volume

392.68

Å³

Cell a

6.4883

Cell b

6.4883

Cell c

10.7706

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
8.21	10.7706	1.9	(0,0,0,1)
15.77	5.6190	35.7	(1,0,-1,0)
16.46	5.3853	12.8	(0,0,0,2)
17.80	4.9818	7.5	(1,0,-1,1)
22.87	3.8880	31.1	(1,0,-1,2)
24.80	3.5902	4.0	(0,0,0,3)
27.49	3.2442	9.7	(2,-1,-1,0)
28.74	3.1063	4.2	(2,-1,-1,1)
29.53	3.0254	5.5	(1,0,-1,3)
31.85	2.8095	28.8	(2,0,-2,0)
32.21	2.7789	4.1	(2,-1,-1,2)
32.21	2.7789	8.1	(1,1,-2,2)
32.95	2.7186	3.5	(2,0,-2,1)
33.27	2.6927	23.6	(0,0,0,4)
36.06	2.4909	100.0	(2,0,-2,2)
37.02	2.4282	8.0	(1,0,-1,4)
40.78	2.2126	1.1	(2,0,-2,3)
42.57	2.1238	5.8	(3,-1,-2,0)
43.43	2.0837	1.7	(3,-1,-2,1)
43.69	2.0719	2.2	(2,-1,-1,4)
43.69	2.0719	4.4	(1,1,-2,4)
45.93	1.9757	6.5	(3,-1,-2,2)
45.93	1.9757	3.3	(1,2,-3,2)
46.73	1.9440	19.1	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.20976

eV/atom

Energy/atom

-5.68558

eV/atom

Energy above Hull

0.2262

eV/atom

Uncorrected Energy

-1.5085

eV/atom

Volume/atom

24.54

Å³

c/a Ratio

1.6600

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

1.6052

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1966

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.672

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026866

Reference Citation

The crystal structure and related material properties of CsMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026866, 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_CsMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48830912
_cell_length_b   6.48830858
_cell_length_c   10.77060835
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Cu
_chemical_formula_sum   'Cs1 Mg14 Cu1'
_cell_volume   392.67556978
_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
  Mg  Mg1  1  0.15441399  0.82720650  0.12500000  1.0
  Mg  Mg2  1  0.17263614  0.83631757  0.62500000  1.0
  Mg  Mg3  1  0.67279350  0.34558601  0.12500000  1.0
  Mg  Mg4  1  0.66368243  0.32736386  0.62500000  1.0
  Mg  Mg5  1  0.67279350  0.82720650  0.12500000  1.0
  Mg  Mg6  1  0.66368243  0.83631757  0.62500000  1.0
  Mg  Mg7  1  0.33281817  0.16718183  0.34264259  1.0
  Mg  Mg8  1  0.33281817  0.16718183  0.90735741  1.0
  Mg  Mg9  1  0.33281817  0.66563735  0.34264259  1.0
  Mg  Mg10  1  0.33281817  0.66563735  0.90735741  1.0
  Mg  Mg11  1  0.83436265  0.16718183  0.34264259  1.0
  Mg  Mg12  1  0.83436265  0.16718183  0.90735741  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38079097  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86920903  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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