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Ca(U4H3)2

Alexandria ALEX

Alex-ID: agm072854899 · Space group: R-3 (#148)

Basic Information

Formula
Ca(U4H3)2
Alex-ID
agm072854899
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
222.24
ų
Cell a
8.2780
Å
Cell b
8.2780
Å
Cell c
8.2780
Å
α angle
41.20
°
β angle
41.20
°
γ angle
41.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(U4H3)2
Ca
1.00 · 6.7%
U
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3715
eV/atom
Formation energy
0.1072
eV/atom
Corrected total energy
-110.1376
eV
Raw total energy
-110.1376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.5309
Total magnetisation
5.6234
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

UH3 U CaH2

Computed at

2024-10-06 09:44:27.478719

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: agm072854899).

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 agm072854899
data_agm072854899
_cell_length_a     8.27795
_cell_length_b     8.27795
_cell_length_c     8.27795
_cell_angle_alpha  41.19653
_cell_angle_beta   41.19653
_cell_angle_gamma  41.19653
_cell_volume       222.23848
_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 0.50000 0.50000 0.50000 1.00000
  U1 U 0.16674 0.16674 0.16674 1.00000
  U2 U 0.83326 0.83326 0.83326 1.00000
  U3 U 0.37412 0.70981 0.03744 1.00000
  U4 U 0.70981 0.03744 0.37412 1.00000
  U5 U 0.03744 0.37412 0.70981 1.00000
  U6 U 0.62588 0.29019 0.96256 1.00000
  U7 U 0.29019 0.96256 0.62588 1.00000
  U8 U 0.96256 0.62588 0.29019 1.00000
  H1 H 0.77923 0.44031 0.10009 1.00000
  H2 H 0.44031 0.10009 0.77923 1.00000
  H3 H 0.10009 0.77923 0.44031 1.00000
  H4 H 0.22077 0.55969 0.89991 1.00000
  H5 H 0.55969 0.89991 0.22077 1.00000
  H6 H 0.89991 0.22077 0.55969 1.00000
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