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CeTa(H3Os)2

Alexandria ALEX

Alex-ID: agm007682162 · Space group: R-3m (#166)

Basic Information

Formula
CeTa(H3Os)2
Alex-ID
agm007682162
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.12
ų
Cell a
4.5376
Å
Cell b
4.5369
Å
Cell c
6.0934
Å
α angle
68.16
°
β angle
68.16
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTa(H3Os)2
Ce
1.00 · 10.0%
Ta
1.00 · 10.0%
H
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4037
eV/atom
Corrected total energy
-63.7212
eV
Raw total energy
-63.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.5063
Total magnetisation
1.0104
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

CeTa(H3Os)2

Computed at

2024-12-19 02:07:15

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: agm007682162).

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 agm007682162
data_agm007682162
_cell_length_a     4.53763
_cell_length_b     4.53694
_cell_length_c     6.09336
_cell_angle_alpha  68.15932
_cell_angle_beta   68.15875
_cell_angle_gamma  60.01755
_cell_volume       98.11790
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05045 0.59028 0.30926 1.00000
  H2 H 0.94955 0.94976 0.69060 1.00000
  H3 H 0.40944 0.94969 0.69092 1.00000
  H4 H 0.94955 0.40972 0.69074 1.00000
  H5 H 0.05045 0.05024 0.30940 1.00000
  H6 H 0.59056 0.05031 0.30908 1.00000
  Os1 Os 0.28980 0.28976 0.13077 1.00000
  Os2 Os 0.71020 0.71024 0.86923 1.00000
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