CsMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022135 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Co

MP-ID

mp-1022135

Elements

Sites

Density

2.5885

g/cm³

Volume

433.24

Å³

Cell a

3.2267

Cell b

7.5861

Cell c

17.6989

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
10.00	8.8495	4.1	(0,0,2)
12.70	6.9726	100.0	(0,1,1)
19.06	4.6571	57.2	(0,1,3)
20.07	4.4247	30.1	(0,0,4)
23.45	3.7930	24.5	(0,2,0)
25.55	3.4863	32.6	(0,2,2)
27.65	3.2267	2.8	(1,0,0)
27.81	3.2078	37.0	(0,1,5)
29.46	3.0315	36.3	(1,0,2)
30.30	2.9498	8.3	(0,0,6)
30.53	2.9284	36.2	(1,1,1)
31.06	2.8798	30.4	(0,2,4)
33.80	2.6523	43.7	(1,1,3)
34.40	2.6071	19.2	(1,0,4)
35.87	2.5033	5.1	(0,3,1)
36.56	2.4577	2.2	(1,2,0)
37.49	2.3987	22.5	(0,1,7)
38.00	2.3681	46.4	(1,2,2)
38.74	2.3242	28.7	(0,3,3)
39.62	2.2749	28.1	(1,1,5)
40.79	2.2124	1.7	(0,0,8)
41.48	2.1772	18.7	(1,0,6)
42.05	2.1485	2.7	(1,2,4)
44.01	2.0576	2.2	(0,3,5)

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Energy Properties

Formation Energy/atom

0.26100

eV/atom

Energy/atom

-7.65881

eV/atom

Energy above Hull

0.2610

eV/atom

Uncorrected Energy

-1.9459

eV/atom

Volume/atom

27.08

Å³

c/a Ratio

5.4851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.5189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2727

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.209

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022135

Reference Citation

The crystal structure and related material properties of CsMg6Co were obtained from the Materials Project database (MP-ID: mp-1022135, 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_CsMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22672700
_cell_length_b   7.58607700
_cell_length_c   17.69890300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Co
_chemical_formula_sum   'Cs2 Mg12 Co2'
_cell_volume   433.23727821
_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  0.22215400  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.72215400  1.0
  Mg  Mg2  1  0.00000000  0.69225200  0.04212200  1.0
  Mg  Mg3  1  0.00000000  0.30774800  0.04212200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.29064400  1.0
  Mg  Mg5  1  0.50000000  0.29087800  0.40329800  1.0
  Mg  Mg6  1  0.50000000  0.70912200  0.40329800  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.11129100  1.0
  Mg  Mg8  1  0.00000000  0.19225200  0.54212200  1.0
  Mg  Mg9  1  0.00000000  0.80774800  0.54212200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.79064400  1.0
  Mg  Mg11  1  0.50000000  0.79087800  0.90329800  1.0
  Mg  Mg12  1  0.50000000  0.20912200  0.90329800  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.61129100  1.0
  Co  Co14  1  0.00000000  0.50000000  0.48507200  1.0
  Co  Co15  1  0.00000000  0.00000000  0.98507200  1.0

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