Navigation

HEAS Data Platform · Materials Science Database

Ba3Ca(USe3)4

Alexandria ALEX

Alex-ID: agm011671900 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ba3Ca(USe3)4
Alex-ID
agm011671900
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
594.57
ų
Cell a
4.2612
Å
Cell b
9.0369
Å
Cell c
15.4404
Å
α angle
90.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca(USe3)4
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
U
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.4999
eV/atom
Corrected total energy
-124.8087
eV
Raw total energy
-124.8087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
22.7268
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_63_spg6

Decomposition

BaU2Se5 U2Se3 Ba5(USe4)3 CaSe

Computed at

2024-05-03 17:52:48.500837

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: agm011671900).

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 agm011671900
data_agm011671900
_cell_length_a     4.26125
_cell_length_b     9.03692
_cell_length_c     15.44035
_cell_angle_alpha  90.35874
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.57370
_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
  Ba1 Ba 0.00000 0.42204 0.31655 1.00000
  Ba2 Ba 0.50000 0.08214 0.81457 1.00000
  Ba3 Ba 0.50000 0.58549 0.68029 1.00000
  Ca1 Ca 0.00000 0.92802 0.19187 1.00000
  U1 U 0.00000 0.67900 0.95708 1.00000
  U2 U 0.00000 0.17140 0.55146 1.00000
  U3 U 0.50000 0.31581 0.05190 1.00000
  U4 U 0.50000 0.83523 0.43910 1.00000
  Se1 Se 0.00000 0.66620 0.50684 1.00000
  Se2 Se 0.00000 0.15136 0.97989 1.00000
  Se3 Se 0.50000 0.34024 0.48332 1.00000
  Se4 Se 0.50000 0.83174 0.03887 1.00000
  Se5 Se 0.00000 0.50064 0.10866 1.00000
  Se6 Se 0.00000 0.02599 0.38692 1.00000
  Se7 Se 0.50000 0.48755 0.89830 1.00000
  Se8 Se 0.50000 0.98012 0.60422 1.00000
  Se9 Se 0.00000 0.80167 0.79225 1.00000
  Se10 Se 0.00000 0.30693 0.71158 1.00000
  Se11 Se 0.50000 0.17570 0.21078 1.00000
  Se12 Se 0.50000 0.71274 0.27555 1.00000
Get direct link