Basic Information
Formula
Ba3CrS5
MP-ID
mp-30903
Elements
3
Sites
18
Density
4.4946
g/cm³
Volume
461.30
ų
Cell a
9.2942
Å
Cell b
9.2942
Å
Cell c
6.1664
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3cm
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.99 | 8.0490 | 1.2 | (1,0,-1,0) |
| 19.10 | 4.6471 | 5.8 | (2,-1,-1,0) |
| 22.09 | 4.0245 | 17.0 | (2,0,-2,0) |
| 23.98 | 3.7112 | 100.0 | (2,-1,-1,1) |
| 28.96 | 3.0832 | 20.9 | (0,0,0,2) |
| 32.83 | 2.7283 | 58.5 | (3,-1,-2,1) |
| 33.40 | 2.6830 | 51.8 | (3,0,-3,0) |
| 34.92 | 2.5692 | 54.0 | (2,-1,-1,2) |
| 36.72 | 2.4475 | 5.0 | (2,0,-2,2) |
| 40.40 | 2.2324 | 5.0 | (4,-1,-3,0) |
| 41.53 | 2.1743 | 21.4 | (4,-2,-2,1) |
| 41.53 | 2.1743 | 10.7 | (2,2,-4,1) |
| 41.71 | 2.1655 | 3.0 | (3,-1,-2,2) |
| 43.09 | 2.0991 | 11.2 | (4,-1,-3,1) |
| 43.09 | 2.0991 | 5.6 | (3,1,-4,1) |
| 44.78 | 2.0240 | 2.8 | (3,-3,0,2) |
| 44.78 | 2.0240 | 5.5 | (3,0,-3,2) |
| 48.42 | 1.8798 | 15.6 | (2,-1,-1,3) |
| 49.10 | 1.8556 | 14.9 | (4,-2,-2,2) |
| 49.35 | 1.8466 | 7.9 | (5,-2,-3,0) |
| 50.47 | 1.8082 | 9.6 | (4,-1,-3,2) |
| 53.83 | 1.7032 | 13.2 | (3,-1,-2,3) |
| 54.31 | 1.6893 | 8.1 | (5,-1,-4,1) |
| 54.45 | 1.6851 | 1.2 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
-1.77748
eV/atom
Energy/atom
-5.78825
eV/atom
Energy above Hull
0.0969
eV/atom
Uncorrected Energy
-5.5088
eV/atom
Volume/atom
25.63
ų
c/a Ratio
0.6635
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.9487
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
39.2822
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.916%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7766
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.157
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30903
Reference Citation
The crystal structure and related material properties of Ba3CrS5 were obtained from the Materials Project database (MP-ID: mp-30903, 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_Ba3CrS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29419477
_cell_length_b 9.29419477
_cell_length_c 6.16636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CrS5
_chemical_formula_sum 'Ba6 Cr2 S10'
_cell_volume 461.30013914
_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
Ba Ba0 1 0.62105300 0.00000000 0.33005600 1.0
Ba Ba1 1 0.62105300 0.62105300 0.83005600 1.0
Ba Ba2 1 0.00000000 0.37894700 0.83005600 1.0
Ba Ba3 1 0.00000000 0.62105300 0.33005600 1.0
Ba Ba4 1 0.37894700 0.37894700 0.33005600 1.0
Ba Ba5 1 0.37894700 0.00000000 0.83005600 1.0
Cr Cr6 1 0.00000000 0.00000000 0.59529900 1.0
Cr Cr7 1 0.00000000 0.00000000 0.09529900 1.0
S S8 1 0.00000000 0.20787500 0.34507000 1.0
S S9 1 0.79212500 0.00000000 0.84507000 1.0
S S10 1 0.20787500 0.20787500 0.84507000 1.0
S S11 1 0.79212500 0.79212500 0.34507000 1.0
S S12 1 0.20787500 0.00000000 0.34507000 1.0
S S13 1 0.00000000 0.79212500 0.84507000 1.0
S S14 1 0.33333300 0.66666700 0.08016100 1.0
S S15 1 0.66666700 0.33333300 0.58016100 1.0
S S16 1 0.66666700 0.33333300 0.08016100 1.0
S S17 1 0.33333300 0.66666700 0.58016100 1.0
