CsMg6Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017080 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Cr

MP-ID

mp-1017080

Elements

Sites

Density

2.4555

g/cm³

Volume

447.31

Å³

Cell a

5.2439

Cell b

6.9602

Cell c

12.2555

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
14.45	6.1278	8.9	(0,0,2)
14.64	6.0523	50.8	(0,1,1)
16.91	5.2439	9.0	(1,0,0)
22.31	3.9842	35.7	(1,0,2)
22.43	3.9632	43.6	(1,1,1)
25.28	3.5232	11.3	(0,1,3)
25.60	3.4801	11.9	(0,2,0)
29.15	3.0639	18.5	(0,0,4)
29.52	3.0261	22.8	(0,2,2)
30.57	2.9244	21.9	(1,1,3)
30.84	2.8997	3.9	(1,2,0)
33.89	2.6454	40.6	(1,0,4)
34.20	2.6220	32.9	(2,0,0)
34.21	2.6210	100.0	(1,2,2)
37.30	2.4106	1.9	(2,0,2)
37.38	2.4059	10.1	(2,1,1)
38.96	2.3119	9.8	(0,1,5)
39.17	2.2996	9.1	(0,2,4)
39.53	2.2796	6.8	(0,3,1)
42.74	2.1155	2.1	(1,1,5)
42.94	2.1060	3.7	(1,2,4)
43.00	2.1034	5.5	(2,1,3)
43.20	2.0941	5.6	(2,2,0)
43.28	2.0906	3.9	(1,3,1)

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Energy Properties

Formation Energy/atom

0.50176

eV/atom

Energy/atom

-2.04122

eV/atom

Energy above Hull

0.5018

eV/atom

Uncorrected Energy

-2.0412

eV/atom

Volume/atom

27.96

Å³

c/a Ratio

2.3371

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6186

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019270

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

1.5912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2206

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.853

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)

aaacfwrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017080

Reference Citation

The crystal structure and related material properties of CsMg6Cr were obtained from the Materials Project database (MP-ID: mp-1017080, 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_CsMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24390300
_cell_length_b   6.96020900
_cell_length_c   12.25551500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Cr
_chemical_formula_sum   'Cs2 Mg12 Cr2'
_cell_volume   447.30988560
_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  0.00000000  0.50000000  0.33529900  1.0
  Cs  Cs1  1  0.00000000  0.00000000  0.83529900  1.0
  Mg  Mg2  1  0.00000000  0.27193300  0.08602000  1.0
  Mg  Mg3  1  0.00000000  0.72806700  0.08602000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32949200  1.0
  Mg  Mg5  1  0.50000000  0.78473200  0.43163300  1.0
  Mg  Mg6  1  0.50000000  0.21526800  0.43163300  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16638100  1.0
  Mg  Mg8  1  0.00000000  0.77193300  0.58602000  1.0
  Mg  Mg9  1  0.00000000  0.22806700  0.58602000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82949200  1.0
  Mg  Mg11  1  0.50000000  0.28473200  0.93163300  1.0
  Mg  Mg12  1  0.50000000  0.71526800  0.93163300  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66638100  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.13352200  1.0
  Cr  Cr15  1  0.50000000  0.00000000  0.63352200  1.0

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