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CaU(AlH3)2

Alexandria ALEX

Alex-ID: agm007809426 · Space group: C2/c (#15)

Basic Information

Formula
CaU(AlH3)2
Alex-ID
agm007809426
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.14
ų
Cell a
6.2443
Å
Cell b
6.2443
Å
Cell c
6.2214
Å
α angle
75.37
°
β angle
75.37
°
γ angle
81.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU(AlH3)2
Ca
2.00 · 10.0%
U
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-82.9831
eV
Raw total energy
-82.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
11.2586
Total magnetisation
4.9080
μB

Additional Information

Prototype ID

ABC2D6_93_spg15

Decomposition

CaUH6 Al

Computed at

2024-10-22 08:18:37.737347

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: agm007809426).

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 agm007809426
data_agm007809426
_cell_length_a     6.24434
_cell_length_b     6.24434
_cell_length_c     6.22139
_cell_angle_alpha  75.36830
_cell_angle_beta   75.36830
_cell_angle_gamma  81.38586
_cell_volume       226.14460
_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 0.39599 0.60401 0.75000 1.00000
  Ca2 Ca 0.60401 0.39599 0.25000 1.00000
  U1 U 0.91806 0.08194 0.75000 1.00000
  U2 U 0.08194 0.91806 0.25000 1.00000
  Al1 Al 0.05866 0.41865 0.30795 1.00000
  Al2 Al 0.58135 0.94134 0.19205 1.00000
  Al3 Al 0.94134 0.58135 0.69205 1.00000
  Al4 Al 0.41865 0.05866 0.80795 1.00000
  H1 H 0.15793 0.85036 0.90945 1.00000
  H2 H 0.14964 0.84207 0.59055 1.00000
  H3 H 0.84207 0.14964 0.09055 1.00000
  H4 H 0.85036 0.15793 0.40945 1.00000
  H5 H 0.17049 0.20741 0.92018 1.00000
  H6 H 0.79259 0.82951 0.57982 1.00000
  H7 H 0.82951 0.79259 0.07982 1.00000
  H8 H 0.20741 0.17049 0.42018 1.00000
  H9 H 0.57580 0.27953 0.64958 1.00000
  H10 H 0.72047 0.42420 0.85042 1.00000
  H11 H 0.42420 0.72047 0.35042 1.00000
  H12 H 0.27953 0.57580 0.14958 1.00000
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