CsMg14Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026605 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg14Cr

MP-ID

mp-1026605

Elements

Sites

Density

2.2138

g/cm³

Volume

393.93

Å³

Cell a

6.5189

Cell b

6.4989

Cell c

10.7259

α Angle

90.00

β Angle

90.00

γ Angle

119.90

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
8.24	10.7259	48.5	(0,0,1)
15.68	5.6513	14.2	(1,0,0)
15.73	5.6339	7.6	(1,-1,0)
16.53	5.3629	14.4	(0,0,2)
17.74	4.9998	22.6	(1,0,1)
17.78	4.9877	13.0	(1,-1,1)
22.86	3.8901	13.8	(1,0,2)
22.89	3.8844	10.1	(1,-1,2)
24.90	3.5753	8.7	(0,0,3)
27.36	3.2594	2.7	(2,-1,0)
27.45	3.2494	4.1	(1,-2,0)
28.62	3.1186	5.9	(2,-1,1)
28.71	3.1099	7.9	(1,-2,1)
29.57	3.0214	7.5	(1,0,3)
29.59	3.0188	6.4	(1,-1,3)
31.67	2.8257	13.5	(2,0,0)
31.77	2.8170	14.2	(2,-2,0)
31.77	2.8170	14.2	(0,2,0)
32.14	2.7854	3.3	(2,-1,2)
32.21	2.7791	5.3	(1,-2,2)
32.78	2.7324	5.6	(2,0,1)
32.87	2.7246	5.6	(2,-2,1)
32.87	2.7246	5.6	(0,2,1)
33.42	2.6815	39.3	(0,0,4)

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Energy Properties

Formation Energy/atom

0.28306

eV/atom

Energy/atom

-1.80366

eV/atom

Energy above Hull

0.2831

eV/atom

Uncorrected Energy

-1.8037

eV/atom

Volume/atom

24.62

Å³

c/a Ratio

1.6454

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010170

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

1.6503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1563

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026605

Reference Citation

The crystal structure and related material properties of CsMg14Cr were obtained from the Materials Project database (MP-ID: mp-1026605, 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_CsMg14Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51890856
_cell_length_b   6.49885209
_cell_length_c   10.72588076
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.89828253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Cr
_chemical_formula_sum   'Cs1 Mg14 Cr1'
_cell_volume   393.93028193
_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  0.16306577  0.33153238  0.12500000  1.0
  Mg  Mg1  1  0.16728618  0.33364259  0.62500000  1.0
  Mg  Mg2  1  0.16317053  0.83158476  0.62500000  1.0
  Mg  Mg3  1  0.66218715  0.32767226  0.12500000  1.0
  Mg  Mg4  1  0.66672158  0.33642514  0.62500000  1.0
  Mg  Mg5  1  0.66218715  0.83451389  0.12500000  1.0
  Mg  Mg6  1  0.66672158  0.83029544  0.62500000  1.0
  Mg  Mg7  1  0.33887920  0.15922373  0.38900907  1.0
  Mg  Mg8  1  0.33887920  0.15922373  0.86099093  1.0
  Mg  Mg9  1  0.33887920  0.67965647  0.38900907  1.0
  Mg  Mg10  1  0.33887920  0.67965647  0.86099093  1.0
  Mg  Mg11  1  0.82234834  0.16117467  0.39456685  1.0
  Mg  Mg12  1  0.82234834  0.16117467  0.85543315  1.0
  Mg  Mg13  1  0.83770369  0.66885235  0.36671939  1.0
  Mg  Mg14  1  0.83770369  0.66885235  0.88328061  1.0
  Cr  Cr15  1  0.17303922  0.83651911  0.12500000  1.0

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