CaSm6SiBr12

High-Entropy Materials HEA

MP-ID: mp-3292584 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaSm6SiBr12

MP-ID

mp-3292584

Elements

Sites

Density

4.8347

g/cm³

Volume

662.60

Å³

Cell a

9.2676

Cell b

9.2372

Cell c

9.2599

α Angle

106.79

β Angle

106.99

γ Angle

106.81

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
10.93	8.0914	26.1	(1,0,0)
10.94	8.0856	25.8	(0,0,1)
10.96	8.0737	25.7	(0,1,0)
11.88	7.4464	15.0	(1,0,-1)
11.91	7.4284	15.2	(1,-1,0)
11.92	7.4243	15.2	(0,1,-1)
16.19	5.4739	6.6	(1,1,-1)
16.19	5.4737	7.2	(1,-1,-1)
16.21	5.4669	6.7	(1,-1,1)
18.42	4.8165	6.4	(1,0,1)
18.42	4.8164	6.5	(1,1,0)
18.43	4.8151	6.2	(0,1,1)
20.12	4.4142	3.1	(2,0,-1)
20.13	4.4114	5.8	(1,0,-2)
20.14	4.4086	5.5	(2,-1,0)
20.16	4.4050	3.3	(0,1,-2)
20.18	4.4001	3.4	(1,-2,0)
20.19	4.3992	5.7	(0,2,-1)
20.67	4.2965	6.7	(2,-1,-1)
20.68	4.2941	6.3	(1,1,-2)
20.74	4.2838	6.4	(1,-2,1)
21.97	4.0457	1.5	(2,0,0)
21.99	4.0428	1.5	(0,0,2)
22.02	4.0369	1.5	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.96063

eV/atom

Energy/atom

-19.62644

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6264

eV/atom

Volume/atom

33.13

Å³

c/a Ratio

0.9992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003020

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

0.050

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

11.3081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8580

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292584

Reference Citation

The crystal structure and related material properties of CaSm6SiBr12 were obtained from the Materials Project database (MP-ID: mp-3292584, 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_CaSm6SiBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26755786
_cell_length_b   9.23721305
_cell_length_c   9.25987048
_cell_angle_alpha   106.78724158
_cell_angle_beta   106.99440087
_cell_angle_gamma   106.81030188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm6SiBr12
_chemical_formula_sum   'Ca1 Sm6 Si1 Br12'
_cell_volume   662.60391875
_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  0.32037840  0.10509390  0.02677664  1.0
  Sm  Sm2  1  0.02612057  0.32098819  0.10620924  1.0
  Sm  Sm3  1  0.10433259  0.02816145  0.32117435  1.0
  Sm  Sm4  1  0.89566741  0.97183855  0.67882665  1.0
  Sm  Sm5  1  0.97387943  0.67901281  0.89379176  1.0
  Sm  Sm6  1  0.67962260  0.89490610  0.97322436  1.0
  Si  Si7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.68217243  0.22839614  0.07301487  1.0
  Br  Br9  1  0.37816306  0.46034483  0.15758289  1.0
  Br  Br10  1  0.07424969  0.68389582  0.22851406  1.0
  Br  Br11  1  0.77089619  0.92462152  0.31649016  1.0
  Br  Br12  1  0.45909418  0.15688867  0.37953789  1.0
  Br  Br13  1  0.15870157  0.38142738  0.46143996  1.0
  Br  Br14  1  0.84129843  0.61857362  0.53856004  1.0
  Br  Br15  1  0.54090582  0.84311233  0.62046211  1.0
  Br  Br16  1  0.22910481  0.07537948  0.68350984  1.0
  Br  Br17  1  0.92575031  0.31610418  0.77148694  1.0
  Br  Br18  1  0.62183794  0.53965517  0.84241711  1.0
  Br  Br19  1  0.31782857  0.77160386  0.92698513  1.0

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