ErS2
MP-ID: mp-1018687 · Space group: P4/nmm (#129)
Basic Information
Formula
ErS2
MP-ID
mp-1018687
Elements
2
Sites
6
Density
6.6953
g/cm³
Volume
114.78
ų
Cell a
3.8208
Å
Cell b
3.8208
Å
Cell c
7.8621
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 |
|---|---|---|---|
| 11.25 | 7.8621 | 1.2 | (0,0,1) |
| 22.62 | 3.9311 | 28.9 | (0,0,2) |
| 25.93 | 3.4365 | 100.0 | (1,0,1) |
| 33.16 | 2.7017 | 38.2 | (1,1,0) |
| 34.21 | 2.6207 | 10.7 | (0,0,3) |
| 35.12 | 2.5551 | 15.1 | (1,1,1) |
| 40.51 | 2.2266 | 60.4 | (1,1,2) |
| 41.80 | 2.1612 | 42.7 | (1,0,3) |
| 46.19 | 1.9655 | 5.4 | (0,0,4) |
| 47.60 | 1.9104 | 26.5 | (2,0,0) |
| 48.39 | 1.8811 | 3.9 | (1,1,3) |
| 52.34 | 1.7478 | 5.8 | (1,0,4) |
| 53.32 | 1.7183 | 12.5 | (2,0,2) |
| 54.99 | 1.6697 | 26.7 | (2,1,1) |
| 58.03 | 1.5894 | 3.5 | (1,1,4) |
| 59.92 | 1.5438 | 7.9 | (2,0,3) |
| 64.03 | 1.4541 | 9.3 | (1,0,5) |
| 65.18 | 1.4314 | 22.8 | (2,1,3) |
| 68.49 | 1.3699 | 6.6 | (2,0,4) |
| 69.12 | 1.3590 | 5.2 | (1,1,5) |
| 69.60 | 1.3509 | 8.4 | (2,2,0) |
| 73.43 | 1.2896 | 4.2 | (2,1,4) |
| 74.23 | 1.2775 | 4.7 | (2,2,2) |
| 75.64 | 1.2572 | 5.2 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.87845
eV/atom
Energy/atom
-18.54295
eV/atom
Energy above Hull
0.0934
eV/atom
Uncorrected Energy
-18.5430
eV/atom
Volume/atom
19.13
ų
c/a Ratio
2.0577
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018687
Reference Citation
The crystal structure and related material properties of ErS2 were obtained from the Materials Project database (MP-ID: mp-1018687, 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_ErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82081418
_cell_length_b 3.82081418
_cell_length_c 7.86212944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErS2
_chemical_formula_sum 'Er2 S4'
_cell_volume 114.77624793
_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
Er Er0 1 0.75000000 0.75000000 0.72680707 1.0
Er Er1 1 0.25000000 0.25000000 0.27319293 1.0
S S2 1 0.75000000 0.75000000 0.36861843 1.0
S S3 1 0.25000000 0.25000000 0.63138257 1.0
S S4 1 0.75000000 0.25000000 0.00000000 1.0
S S5 1 0.25000000 0.75000000 0.00000000 1.0
