UGeS
MP-ID: mp-638018 · Space group: P4/nmm (#129)
Basic Information
Formula
UGeS
MP-ID
mp-638018
Elements
3
Sites
6
Density
9.1329
g/cm³
Volume
124.63
ų
Cell a
4.1492
Å
Cell b
4.1492
Å
Cell c
7.2392
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 |
|---|---|---|---|
| 24.59 | 3.6196 | 34.3 | (0,0,2) |
| 24.73 | 3.5999 | 100.0 | (1,0,1) |
| 30.47 | 2.9340 | 75.4 | (1,1,0) |
| 32.84 | 2.7276 | 19.0 | (1,0,2) |
| 32.94 | 2.7191 | 8.2 | (1,1,1) |
| 39.54 | 2.2792 | 73.6 | (1,1,2) |
| 43.38 | 2.0860 | 57.8 | (1,0,3) |
| 43.63 | 2.0746 | 44.4 | (2,0,0) |
| 50.42 | 1.8098 | 4.2 | (0,0,4) |
| 50.72 | 1.7999 | 21.3 | (2,0,2) |
| 50.79 | 1.7975 | 30.7 | (2,1,1) |
| 55.38 | 1.6589 | 2.2 | (1,0,4) |
| 55.66 | 1.6513 | 8.4 | (2,1,2) |
| 60.06 | 1.5403 | 4.5 | (1,1,4) |
| 63.21 | 1.4710 | 39.0 | (2,1,3) |
| 63.41 | 1.4670 | 14.8 | (2,2,0) |
| 64.34 | 1.4479 | 1.3 | (0,0,5) |
| 68.66 | 1.3670 | 16.8 | (1,0,5) |
| 68.84 | 1.3638 | 7.0 | (2,0,4) |
| 69.09 | 1.3596 | 8.9 | (2,2,2) |
| 69.15 | 1.3585 | 6.5 | (3,0,1) |
| 71.97 | 1.3121 | 14.0 | (3,1,0) |
| 72.85 | 1.2984 | 1.2 | (1,1,5) |
| 73.03 | 1.2956 | 2.0 | (2,1,4) |
Energy Properties
Formation Energy/atom
-0.64713
eV/atom
Energy/atom
-7.33107
eV/atom
Energy above Hull
0.4935
eV/atom
Uncorrected Energy
-7.1634
eV/atom
Volume/atom
20.77
ų
c/a Ratio
1.7447
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-638018
Reference Citation
The crystal structure and related material properties of UGeS were obtained from the Materials Project database (MP-ID: mp-638018, 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_UGeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14923000
_cell_length_b 4.14923000
_cell_length_c 7.23924000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGeS
_chemical_formula_sum 'U2 Ge2 S2'
_cell_volume 124.63154921
_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
U U0 1 0.50000000 0.00000000 0.76048100 1.0
U U1 1 0.00000000 0.50000000 0.23951900 1.0
Ge Ge2 1 0.00000000 0.50000000 0.63314000 1.0
Ge Ge3 1 0.50000000 0.00000000 0.36686000 1.0
S S4 1 0.50000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.00000000 1.0
