CaSm6CoBr12

High-Entropy Materials HEA

MP-ID: mp-3292189 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaSm6CoBr12

MP-ID

mp-3292189

Elements

Sites

Density

4.8904

g/cm³

Volume

665.53

Å³

Cell a

9.2463

Cell b

9.2463

Cell c

9.2463

α Angle

106.59

β Angle

106.59

γ Angle

106.59

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
10.89	8.1227	24.1	(1,0,0)
10.89	8.1227	12.1	(0,0,1)
11.94	7.4131	24.2	(1,0,-1)
16.19	5.4756	3.6	(1,1,-1)
18.27	4.8548	3.7	(1,1,0)
20.16	4.4044	7.7	(2,0,-1)
20.75	4.2799	4.5	(2,-1,-1)
21.88	4.0614	1.8	(2,0,0)
24.01	3.7065	5.3	(2,0,-2)
25.00	3.5618	7.5	(2,1,-1)
26.43	3.3721	3.4	(2,1,-2)
28.22	3.1621	6.1	(2,1,0)
30.34	2.9461	100.0	(3,0,-1)
31.55	2.8359	1.7	(3,0,-2)
31.55	2.8359	3.3	(3,-2,0)
31.94	2.8019	3.5	(3,-1,-2)
32.71	2.7378	3.6	(2,2,-2)
33.09	2.7076	3.0	(2,2,-1)
34.93	2.5690	5.4	(2,1,1)
34.94	2.5682	3.3	(3,1,-2)
34.94	2.5682	6.6	(3,-2,1)
35.29	2.5433	4.6	(3,1,-1)
36.01	2.4943	2.5	(3,-2,-2)
38.06	2.3641	4.4	(3,1,-3)

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Energy Properties

Formation Energy/atom

-1.89295

eV/atom

Energy/atom

-19.78179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7818

eV/atom

Volume/atom

33.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

51.2741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8584

smaller = more stable mixing

VEC

5.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahficr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292189

Reference Citation

The crystal structure and related material properties of CaSm6CoBr12 were obtained from the Materials Project database (MP-ID: mp-3292189, 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_CaSm6CoBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24630412
_cell_length_b   9.24630423
_cell_length_c   9.24630366
_cell_angle_alpha   106.59200526
_cell_angle_beta   106.59199930
_cell_angle_gamma   106.59199501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm6CoBr12
_chemical_formula_sum   'Ca1 Sm6 Co1 Br12'
_cell_volume   665.53121079
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  0.97542422  0.89431172  0.68978138  1.0
  Sm  Sm2  1  0.02457578  0.10568828  0.31021862  1.0
  Sm  Sm3  1  0.10568828  0.31021862  0.02457578  1.0
  Sm  Sm4  1  0.31021862  0.02457578  0.10568828  1.0
  Sm  Sm5  1  0.89431172  0.68978138  0.97542422  1.0
  Sm  Sm6  1  0.68978138  0.97542422  0.89431172  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.53817605  0.62180040  0.84084355  1.0
  Br  Br9  1  0.46182395  0.37819960  0.15915645  1.0
  Br  Br10  1  0.32078794  0.92781964  0.77774841  1.0
  Br  Br11  1  0.37819960  0.15915645  0.46182395  1.0
  Br  Br12  1  0.92781964  0.77774841  0.32078794  1.0
  Br  Br13  1  0.67921206  0.07218036  0.22225159  1.0
  Br  Br14  1  0.07218036  0.22225159  0.67921206  1.0
  Br  Br15  1  0.77774841  0.32078794  0.92781964  1.0
  Br  Br16  1  0.22225159  0.67921206  0.07218036  1.0
  Br  Br17  1  0.84084355  0.53817605  0.62180040  1.0
  Br  Br18  1  0.15915645  0.46182395  0.37819960  1.0
  Br  Br19  1  0.62180040  0.84084355  0.53817605  1.0

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