HoS2
传统材料 TRAMP-ID: mp-1018727 · Space group: P4/nmm (#129)
Basic Information
Formula
HoS2
MP-ID
mp-1018727
Elements
2
Sites
6
Density
6.5387
g/cm³
Volume
116.34
ų
Cell a
3.8371
Å
Cell b
3.8371
Å
Cell c
7.9019
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.20 | 7.9019 | 1.2 | (0,0,1) |
| 22.50 | 3.9510 | 29.0 | (0,0,2) |
| 25.81 | 3.4517 | 100.0 | (1,0,1) |
| 33.01 | 2.7132 | 38.5 | (1,1,0) |
| 34.04 | 2.6340 | 11.1 | (0,0,3) |
| 34.97 | 2.5662 | 15.6 | (1,1,1) |
| 40.32 | 2.2366 | 61.2 | (1,1,2) |
| 41.59 | 2.1716 | 43.1 | (1,0,3) |
| 45.94 | 1.9755 | 5.4 | (0,0,4) |
| 47.38 | 1.9185 | 27.0 | (2,0,0) |
| 48.15 | 1.8899 | 4.0 | (1,1,3) |
| 52.07 | 1.7564 | 5.8 | (1,0,4) |
| 53.06 | 1.7258 | 12.5 | (2,0,2) |
| 54.74 | 1.6769 | 26.8 | (2,1,1) |
| 57.73 | 1.5970 | 3.4 | (1,1,4) |
| 59.62 | 1.5508 | 8.2 | (2,0,3) |
| 63.68 | 1.4613 | 9.4 | (1,0,5) |
| 64.85 | 1.4378 | 23.0 | (2,1,3) |
| 68.13 | 1.3763 | 6.7 | (2,0,4) |
| 68.74 | 1.3656 | 5.3 | (1,1,5) |
| 69.26 | 1.3566 | 8.5 | (2,2,0) |
| 73.04 | 1.2955 | 4.3 | (2,1,4) |
| 73.86 | 1.2831 | 4.7 | (2,2,2) |
| 75.26 | 1.2626 | 5.2 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.89266
eV/atom
Energy/atom
-18.20913
eV/atom
Energy above Hull
0.0877
eV/atom
Uncorrected Energy
-18.2091
eV/atom
Volume/atom
19.39
ų
c/a Ratio
2.0594
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Shared across all datasetsElement Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
TRAROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.564
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018727
Reference Citation
The crystal structure and related material properties of HoS2 were obtained from the Materials Project database (MP-ID: mp-1018727, 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_HoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83708291
_cell_length_b 3.83708291
_cell_length_c 7.90193041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoS2
_chemical_formula_sum 'Ho2 S4'
_cell_volume 116.34174336
_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
Ho Ho0 1 0.75000000 0.75000000 0.72671257 1.0
Ho Ho1 1 0.25000000 0.25000000 0.27328743 1.0
S S2 1 0.75000000 0.25000000 -0.00000000 1.0
S S3 1 0.25000000 0.75000000 -0.00000000 1.0
S S4 1 0.75000000 0.75000000 0.36837611 1.0
S S5 1 0.25000000 0.25000000 0.63162389 1.0
