CsMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017099 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Cr

MP-ID

mp-1017099

Elements

Sites

Density

2.5423

g/cm³

Volume

432.05

Å³

Cell a

5.3623

Cell b

6.7909

Cell c

11.8648

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
14.93	5.9324	35.4	(0,0,2)
15.03	5.8938	17.4	(0,1,1)
16.53	5.3623	30.7	(1,0,0)
22.35	3.9780	33.1	(1,0,2)
22.42	3.9663	25.3	(1,1,1)
26.07	3.4176	7.0	(0,1,3)
26.25	3.3954	10.8	(0,2,0)
30.13	2.9662	17.7	(0,0,4)
30.33	2.9469	33.6	(0,2,2)
31.03	2.8820	8.2	(1,1,3)
31.18	2.8687	12.5	(1,2,0)
33.42	2.6812	35.8	(2,0,0)
34.56	2.5956	50.2	(1,0,4)
34.74	2.5826	100.0	(1,2,2)
36.79	2.4432	7.7	(2,0,2)
36.83	2.4405	4.1	(2,1,1)
40.26	2.2401	3.5	(0,1,5)
40.38	2.2339	7.3	(0,2,4)
40.57	2.2235	3.4	(0,3,1)
42.87	2.1095	3.8	(2,1,3)
42.98	2.1042	5.5	(2,2,0)
43.80	2.0670	1.9	(1,1,5)
43.91	2.0621	8.5	(1,2,4)
44.09	2.0539	1.9	(1,3,1)

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Energy Properties

Formation Energy/atom

0.50974

eV/atom

Energy/atom

-2.03324

eV/atom

Energy above Hull

0.5097

eV/atom

Uncorrected Energy

-2.0332

eV/atom

Volume/atom

27.00

Å³

c/a Ratio

2.2126

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8307

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (1)

aaacfwqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017099

Reference Citation

The crystal structure and related material properties of CsMg6Cr were obtained from the Materials Project database (MP-ID: mp-1017099, 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_CsMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36230300
_cell_length_b   6.79087200
_cell_length_c   11.86476300
_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   432.05194300
_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  0.50000000  0.50000000  0.66581600  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.16581600  1.0
  Mg  Mg2  1  0.50000000  0.74668400  0.91734900  1.0
  Mg  Mg3  1  0.50000000  0.25331600  0.91734900  1.0
  Mg  Mg4  1  0.00000000  0.22186400  0.57875100  1.0
  Mg  Mg5  1  0.00000000  0.77813600  0.57875100  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.84847800  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.82849300  1.0
  Mg  Mg8  1  0.50000000  0.24668400  0.41734900  1.0
  Mg  Mg9  1  0.50000000  0.75331600  0.41734900  1.0
  Mg  Mg10  1  0.00000000  0.72186400  0.07875100  1.0
  Mg  Mg11  1  0.00000000  0.27813600  0.07875100  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.34847800  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.32849300  1.0
  Cr  Cr14  1  0.50000000  0.00000000  0.66500900  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.16500900  1.0

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