CsMg14Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026604 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Cr

MP-ID

mp-1026604

Elements

Sites

Density

2.2007

g/cm³

Volume

396.28

Å³

Cell a

6.5183

Cell b

6.5183

Cell c

10.7698

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	10.7698	6.2	(0,0,0,1)
15.70	5.6450	28.7	(1,0,-1,0)
16.46	5.3849	10.1	(0,0,0,2)
17.74	4.9998	12.9	(1,0,-1,1)
22.82	3.8964	27.4	(1,0,-1,2)
24.80	3.5899	3.6	(0,0,0,3)
27.37	3.2591	8.2	(2,-1,-1,0)
28.62	3.1194	5.9	(2,-1,-1,1)
29.49	3.0292	6.5	(1,0,-1,3)
31.70	2.8225	27.8	(2,0,-2,0)
32.10	2.7882	10.4	(2,-1,-1,2)
32.80	2.7303	4.4	(2,0,-2,1)
33.28	2.6924	25.1	(0,0,0,4)
35.92	2.4999	100.0	(2,0,-2,2)
36.99	2.4302	6.5	(1,0,-1,4)
40.66	2.2188	1.5	(2,0,-2,3)
42.36	2.1336	5.4	(3,-1,-2,0)
43.23	2.0929	1.8	(2,1,-3,1)
43.60	2.0757	1.7	(2,-1,-1,4)
43.60	2.0757	3.3	(1,1,-2,4)
45.05	2.0124	1.1	(1,0,-1,5)
45.74	1.9836	2.4	(3,-1,-2,2)
45.74	1.9836	4.7	(2,1,-3,2)
46.62	1.9482	18.0	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.28337

eV/atom

Energy/atom

-1.80335

eV/atom

Energy above Hull

0.2834

eV/atom

Uncorrected Energy

-1.8034

eV/atom

Volume/atom

24.77

Å³

c/a Ratio

1.6522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6293

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009160

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)

aaacgkqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026604

Reference Citation

The crystal structure and related material properties of CsMg14Cr were obtained from the Materials Project database (MP-ID: mp-1026604, 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   6.51826012
_cell_length_b   6.51825957
_cell_length_c   10.76974864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Cr
_chemical_formula_sum   'Cs1 Mg14 Cr1'
_cell_volume   396.27760123
_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  0.12500000  1.0
  Mg  Mg1  1  0.17237054  0.83618477  0.12500000  1.0
  Mg  Mg2  1  0.16189460  0.83094680  0.62500000  1.0
  Mg  Mg3  1  0.66381523  0.32762946  0.12500000  1.0
  Mg  Mg4  1  0.66905320  0.33810540  0.62500000  1.0
  Mg  Mg5  1  0.66381523  0.83618477  0.12500000  1.0
  Mg  Mg6  1  0.66905320  0.83094680  0.62500000  1.0
  Mg  Mg7  1  0.33643613  0.16356387  0.39792555  1.0
  Mg  Mg8  1  0.33643613  0.16356387  0.85207445  1.0
  Mg  Mg9  1  0.33643613  0.67287326  0.39792555  1.0
  Mg  Mg10  1  0.33643613  0.67287326  0.85207445  1.0
  Mg  Mg11  1  0.82712674  0.16356387  0.39792555  1.0
  Mg  Mg12  1  0.82712674  0.16356387  0.85207445  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36892078  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88107922  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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