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Na3Ca2UH12

Alexandria ALEX

Alex-ID: agm006629002 · Space group: R-3m (#166)

Basic Information

Formula
Na3Ca2UH12
Alex-ID
agm006629002
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.46
ų
Cell a
6.9738
Å
Cell b
6.9738
Å
Cell c
6.9738
Å
α angle
54.57
°
β angle
54.57
°
γ angle
54.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ca2UH12
Na
3.00 · 16.7%
Ca
2.00 · 11.1%
U
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.2945
eV/atom
Corrected total energy
-63.4267
eV
Raw total energy
-63.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9278
Total magnetisation
1.0015
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

CaUH6 CaH10 NaH CaH2

Computed at

2024-08-13 22:43:03.039446

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: agm006629002).

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 agm006629002
data_agm006629002
_cell_length_a     6.97381
_cell_length_b     6.97381
_cell_length_c     6.97381
_cell_angle_alpha  54.56724
_cell_angle_beta   54.56724
_cell_angle_gamma  54.56724
_cell_volume       209.45801
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.37855 0.37855 0.37855 1.00000
  Ca2 Ca 0.62145 0.62145 0.62145 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76748 0.18094 0.76748 1.00000
  H2 H 0.15117 0.59543 0.15117 1.00000
  H3 H 0.59543 0.15117 0.15117 1.00000
  H4 H 0.18094 0.76748 0.76748 1.00000
  H5 H 0.15117 0.15117 0.59543 1.00000
  H6 H 0.76748 0.76748 0.18094 1.00000
  H7 H 0.23252 0.81906 0.23252 1.00000
  H8 H 0.84883 0.40457 0.84883 1.00000
  H9 H 0.40457 0.84883 0.84883 1.00000
  H10 H 0.81906 0.23252 0.23252 1.00000
  H11 H 0.84883 0.84883 0.40457 1.00000
  H12 H 0.23252 0.23252 0.81906 1.00000
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