Basic Information
Formula
BaHfS3
MP-ID
mp-998361
Elements
3
Sites
5
Density
5.7669
g/cm³
Volume
118.64
ų
Cell a
5.7863
Å
Cell b
5.7863
Å
Cell c
4.0915
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.70 | 5.0111 | 73.3 | (1,-1,0,0) |
| 17.70 | 5.0111 | 12.6 | (1,0,-1,0) |
| 21.72 | 4.0915 | 3.9 | (0,0,0,1) |
| 28.16 | 3.1693 | 100.0 | (1,0,-1,1) |
| 30.91 | 2.8932 | 22.4 | (2,-1,-1,0) |
| 35.84 | 2.5055 | 85.8 | (2,0,-2,0) |
| 38.09 | 2.3623 | 45.2 | (2,-1,-1,1) |
| 42.30 | 2.1367 | 3.9 | (2,0,-2,1) |
| 44.28 | 2.0458 | 15.5 | (0,0,0,2) |
| 48.04 | 1.8940 | 13.4 | (1,0,-1,2) |
| 48.04 | 1.8940 | 13.4 | (3,-1,-2,0) |
| 53.30 | 1.7188 | 34.6 | (3,-1,-2,1) |
| 54.97 | 1.6704 | 12.9 | (2,-1,-1,2) |
| 58.22 | 1.5847 | 40.7 | (2,0,-2,2) |
| 59.80 | 1.5465 | 12.3 | (3,0,-3,1) |
| 64.41 | 1.4466 | 15.0 | (4,-2,-2,0) |
| 67.38 | 1.3898 | 14.7 | (3,-1,-2,2) |
| 71.72 | 1.3160 | 21.5 | (1,0,-1,3) |
| 73.14 | 1.2939 | 3.9 | (3,0,-3,2) |
| 75.96 | 1.2528 | 9.4 | (4,0,-4,0) |
| 77.35 | 1.2337 | 5.9 | (2,-1,-1,3) |
| 81.49 | 1.1811 | 10.5 | (4,-2,-2,2) |
| 81.49 | 1.1811 | 5.3 | (2,2,-4,2) |
| 84.22 | 1.1496 | 8.0 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.56885
eV/atom
Energy/atom
-5.42652
eV/atom
Energy above Hull
1.5709
eV/atom
Uncorrected Energy
-5.1247
eV/atom
Volume/atom
23.73
ų
c/a Ratio
0.7071
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4779
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.334
Family
S-rich Multi-Component
Matrix Element
S · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998361
Reference Citation
The crystal structure and related material properties of BaHfS3 were obtained from the Materials Project database (MP-ID: mp-998361, 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_BaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78630824
_cell_length_b 5.78630824
_cell_length_c 4.09153800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfS3
_chemical_formula_sum 'Ba1 Hf1 S3'
_cell_volume 118.63704994
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.50000000 0.50000000 0.00000000 1.0
S S3 1 0.50000000 0.00000000 0.50000000 1.0
S S4 1 0.00000000 0.50000000 0.50000000 1.0
