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CaU2Se5

Alexandria ALEX

Alex-ID: agm005283036 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CaU2Se5
Alex-ID
agm005283036
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
783.76
ų
Cell a
7.6976
Å
Cell b
8.1403
Å
Cell c
12.5080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU2Se5
Ca
4.00 · 12.5%
U
8.00 · 25.0%
Se
20.00 · 62.5%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-1.2421
eV/atom
Corrected total energy
-207.8740
eV
Raw total energy
-207.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
52.7996
Total magnetisation
16.0031
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

USe2 CaSe

Computed at

2024-10-20 12:42:25

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: agm005283036).

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 agm005283036
data_agm005283036
_cell_length_a     7.69764
_cell_length_b     8.14031
_cell_length_c     12.50796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.76303
_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
  Ca1 Ca 0.42059 0.75000 0.00671 1.00000
  Ca2 Ca 0.07941 0.75000 0.50671 1.00000
  Ca3 Ca 0.57941 0.25000 0.99329 1.00000
  Ca4 Ca 0.92059 0.25000 0.49329 1.00000
  U1 U 0.99563 0.99990 0.18202 1.00000
  U2 U 0.50437 0.50010 0.68202 1.00000
  U3 U 0.00437 0.49990 0.81798 1.00000
  U4 U 0.49563 0.00010 0.31798 1.00000
  U5 U 0.00437 0.00010 0.81798 1.00000
  U6 U 0.49563 0.49990 0.31798 1.00000
  U7 U 0.99563 0.50010 0.18202 1.00000
  U8 U 0.50437 0.99990 0.68202 1.00000
  Se1 Se 0.66055 0.54503 0.88767 1.00000
  Se2 Se 0.83945 0.95497 0.38767 1.00000
  Se3 Se 0.33945 0.04503 0.11233 1.00000
  Se4 Se 0.16055 0.45497 0.61233 1.00000
  Se5 Se 0.33945 0.45497 0.11233 1.00000
  Se6 Se 0.16055 0.04503 0.61233 1.00000
  Se7 Se 0.66055 0.95497 0.88767 1.00000
  Se8 Se 0.83945 0.54503 0.38767 1.00000
  Se9 Se 0.68160 0.75000 0.18289 1.00000
  Se10 Se 0.81840 0.75000 0.68289 1.00000
  Se11 Se 0.31840 0.25000 0.81711 1.00000
  Se12 Se 0.18160 0.25000 0.31711 1.00000
  Se13 Se 0.02380 0.75000 0.00228 1.00000
  Se14 Se 0.47620 0.75000 0.50228 1.00000
  Se15 Se 0.97620 0.25000 0.99772 1.00000
  Se16 Se 0.52380 0.25000 0.49772 1.00000
  Se17 Se 0.28795 0.75000 0.78624 1.00000
  Se18 Se 0.21205 0.75000 0.28624 1.00000
  Se19 Se 0.71205 0.25000 0.21376 1.00000
  Se20 Se 0.78795 0.25000 0.71376 1.00000
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