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EuU2S5

Alexandria ALEX

Alex-ID: agm005291536 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
EuU2S5
Alex-ID
agm005291536
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
690.81
ų
Cell a
7.3776
Å
Cell b
7.8577
Å
Cell c
11.9166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuU2S5
Eu
4.00 · 12.5%
U
8.00 · 25.0%
S
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-1.9203
eV/atom
Corrected total energy
-275.4008
eV
Raw total energy
-262.1316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
50.3938
Total magnetisation
44.0191
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

US2 EuS

Computed at

2024-10-08 18:22:34

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291536).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005291536
data_agm005291536
_cell_length_a     7.37758
_cell_length_b     7.85768
_cell_length_c     11.91656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.81112
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Eu1 Eu 0.91836 0.75000 0.99272 1.00000
  Eu2 Eu 0.08164 0.25000 0.00728 1.00000
  Eu3 Eu 0.41836 0.25000 0.50728 1.00000
  Eu4 Eu 0.58164 0.75000 0.49272 1.00000
  U1 U 0.99595 0.00087 0.68253 1.00000
  U2 U 0.00405 0.99913 0.31747 1.00000
  U3 U 0.49595 0.99913 0.81747 1.00000
  U4 U 0.00405 0.50087 0.31747 1.00000
  U5 U 0.50405 0.00087 0.18253 1.00000
  U6 U 0.99595 0.49913 0.68253 1.00000
  U7 U 0.50405 0.49913 0.18253 1.00000
  U8 U 0.49595 0.50087 0.81747 1.00000
  S1 S 0.71450 0.75000 0.71738 1.00000
  S2 S 0.28550 0.25000 0.28262 1.00000
  S3 S 0.21450 0.25000 0.78262 1.00000
  S4 S 0.78550 0.75000 0.21738 1.00000
  S5 S 0.18106 0.75000 0.81433 1.00000
  S6 S 0.81894 0.25000 0.18567 1.00000
  S7 S 0.68106 0.25000 0.68567 1.00000
  S8 S 0.31894 0.75000 0.31433 1.00000
  S9 S 0.52504 0.75000 0.99766 1.00000
  S10 S 0.47496 0.25000 0.00234 1.00000
  S11 S 0.02504 0.25000 0.50234 1.00000
  S12 S 0.97496 0.75000 0.49766 1.00000
  S13 S 0.83760 0.45270 0.88631 1.00000
  S14 S 0.16240 0.54730 0.11369 1.00000
  S15 S 0.33760 0.54730 0.61369 1.00000
  S16 S 0.16240 0.95270 0.11369 1.00000
  S17 S 0.66240 0.45270 0.38631 1.00000
  S18 S 0.83760 0.04730 0.88631 1.00000
  S19 S 0.66240 0.04730 0.38631 1.00000
  S20 S 0.33760 0.95270 0.61369 1.00000
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