Ba3FeS5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-630328 · Space group: Pnma (#62)
Basic Information
Formula
Ba3FeS5
MP-ID
mp-630328
Elements
3
Sites
36
Density
4.2109
g/cm³
Volume
990.84
ų
Cell a
8.5463
Å
Cell b
9.6104
Å
Cell c
12.0638
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 12.69 | 6.9737 | 1.0 | (1,0,1) |
| 20.25 | 4.3852 | 6.6 | (1,1,2) |
| 20.79 | 4.2732 | 4.0 | (2,0,0) |
| 22.07 | 4.0279 | 26.6 | (2,0,1) |
| 22.47 | 3.9568 | 41.5 | (1,2,1) |
| 23.67 | 3.7584 | 52.5 | (0,2,2) |
| 23.95 | 3.7149 | 36.2 | (2,1,1) |
| 24.46 | 3.6386 | 74.3 | (1,0,3) |
| 25.90 | 3.4404 | 24.3 | (1,2,2) |
| 26.19 | 3.4029 | 4.0 | (1,1,3) |
| 27.21 | 3.2778 | 7.5 | (2,1,2) |
| 27.94 | 3.1932 | 2.1 | (2,2,0) |
| 28.92 | 3.0869 | 100.0 | (2,2,1) |
| 29.62 | 3.0160 | 2.9 | (0,0,4) |
| 29.78 | 2.9997 | 9.5 | (1,3,0) |
| 30.53 | 2.9285 | 1.0 | (2,0,3) |
| 30.71 | 2.9110 | 12.0 | (1,3,1) |
| 30.82 | 2.9008 | 24.6 | (1,2,3) |
| 31.08 | 2.8776 | 1.2 | (0,1,4) |
| 31.46 | 2.8441 | 38.1 | (1,0,4) |
| 31.62 | 2.8292 | 1.5 | (0,3,2) |
| 31.71 | 2.8221 | 31.6 | (2,2,2) |
| 31.95 | 2.8013 | 4.3 | (2,1,3) |
| 32.29 | 2.7725 | 1.8 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.76180
eV/atom
Energy/atom
-5.64113
eV/atom
Energy above Hull
0.0737
eV/atom
Uncorrected Energy
-5.3617
eV/atom
Volume/atom
27.52
ų
c/a Ratio
1.4116
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.9954
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.016140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.7890
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.020%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7722
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.407
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
S-rich Multi-Component
Matrix Element
S · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-630328
Reference Citation
The crystal structure and related material properties of Ba3FeS5 were obtained from the Materials Project database (MP-ID: mp-630328, 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_Ba3FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54632400
_cell_length_b 9.61038700
_cell_length_c 12.06378600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3FeS5
_chemical_formula_sum 'Ba12 Fe4 S20'
_cell_volume 990.84073903
_cell_formula_units_Z 4
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 0.91153400 0.98100500 0.82214000 1.0
Ba Ba1 1 0.08846600 0.48100500 0.17786000 1.0
Ba Ba2 1 0.58846600 0.51899500 0.32214000 1.0
Ba Ba3 1 0.59517000 0.25000000 0.01650200 1.0
Ba Ba4 1 0.40483000 0.75000000 0.98349800 1.0
Ba Ba5 1 0.41153400 0.01899500 0.67786000 1.0
Ba Ba6 1 0.08846600 0.01899500 0.17786000 1.0
Ba Ba7 1 0.90483000 0.25000000 0.51650200 1.0
Ba Ba8 1 0.91153400 0.51899500 0.82214000 1.0
Ba Ba9 1 0.41153400 0.48100500 0.67786000 1.0
Ba Ba10 1 0.58846600 0.98100500 0.32214000 1.0
Ba Ba11 1 0.09517000 0.75000000 0.48349800 1.0
Fe Fe12 1 0.31246600 0.25000000 0.39997600 1.0
Fe Fe13 1 0.18753400 0.25000000 0.89997600 1.0
Fe Fe14 1 0.68753400 0.75000000 0.60002400 1.0
Fe Fe15 1 0.81246600 0.75000000 0.10002400 1.0
S S16 1 0.19407100 0.44485200 0.43912200 1.0
S S17 1 0.67075500 0.25000000 0.76265300 1.0
S S18 1 0.32924500 0.75000000 0.23734700 1.0
S S19 1 0.47364300 0.75000000 0.50340600 1.0
S S20 1 0.63364600 0.75000000 0.77830300 1.0
S S21 1 0.19407100 0.05514800 0.43912200 1.0
S S22 1 0.80592900 0.94485200 0.56087800 1.0
S S23 1 0.69407100 0.94485200 0.06087800 1.0
S S24 1 0.30592900 0.05514800 0.93912200 1.0
S S25 1 0.02635700 0.75000000 0.00340600 1.0
S S26 1 0.36635400 0.25000000 0.22169700 1.0
S S27 1 0.97364300 0.25000000 0.99659400 1.0
S S28 1 0.17075500 0.75000000 0.73734700 1.0
S S29 1 0.30592900 0.44485200 0.93912200 1.0
S S30 1 0.80592900 0.55514800 0.56087800 1.0
S S31 1 0.52635700 0.25000000 0.49659400 1.0
S S32 1 0.82924500 0.25000000 0.26265300 1.0
S S33 1 0.69407100 0.55514800 0.06087800 1.0
S S34 1 0.13364600 0.25000000 0.72169700 1.0
S S35 1 0.86635400 0.75000000 0.27830300 1.0
