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CaU(CuH3)2

Alexandria ALEX

Alex-ID: agm007473904 · Space group: C2/c (#15)

Basic Information

Formula
CaU(CuH3)2
Alex-ID
agm007473904
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.65
ų
Cell a
6.0051
Å
Cell b
6.0051
Å
Cell c
5.8590
Å
α angle
77.69
°
β angle
77.69
°
γ angle
100.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU(CuH3)2
Ca
2.00 · 10.0%
U
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.2354
eV/atom
Corrected total energy
-86.8052
eV
Raw total energy
-86.8052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.2004
Total magnetisation
4.5398
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaUH6 Cu

Computed at

2024-08-14 03:46:53.958170

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: agm007473904).

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 agm007473904
data_agm007473904
_cell_length_a     6.00515
_cell_length_b     6.00515
_cell_length_c     5.85897
_cell_angle_alpha  77.69460
_cell_angle_beta   77.69460
_cell_angle_gamma  100.74351
_cell_volume       195.64964
_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 0.42504 0.57496 0.25000 1.00000
  Ca2 Ca 0.57496 0.42504 0.75000 1.00000
  U1 U 0.83911 0.16089 0.25000 1.00000
  U2 U 0.16089 0.83911 0.75000 1.00000
  Cu1 Cu 0.04422 0.30760 0.70027 1.00000
  Cu2 Cu 0.69240 0.95578 0.79973 1.00000
  Cu3 Cu 0.95578 0.69240 0.29973 1.00000
  Cu4 Cu 0.30760 0.04422 0.20027 1.00000
  H1 H 0.46258 0.90336 0.38516 1.00000
  H2 H 0.09664 0.53742 0.11484 1.00000
  H3 H 0.53742 0.09664 0.61484 1.00000
  H4 H 0.90336 0.46258 0.88516 1.00000
  H5 H 0.15442 0.17615 0.44420 1.00000
  H6 H 0.82385 0.84558 0.05580 1.00000
  H7 H 0.84558 0.82385 0.55580 1.00000
  H8 H 0.17615 0.15442 0.94420 1.00000
  H9 H 0.54472 0.27448 0.12927 1.00000
  H10 H 0.72552 0.45528 0.37073 1.00000
  H11 H 0.45528 0.72552 0.87073 1.00000
  H12 H 0.27448 0.54472 0.62927 1.00000
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