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Ce2(TaH3)3

Alexandria ALEX

Alex-ID: agm006198220 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2(TaH3)3
Alex-ID
agm006198220
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
137.28
ų
Cell a
4.2657
Å
Cell b
4.2657
Å
Cell c
8.7115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(TaH3)3
Ce
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4306
eV/atom
Formation energy
-0.0212
eV/atom
Corrected total energy
-76.8800
eV
Raw total energy
-76.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0690
eV
DOS at Fermi level
6.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_445_spg164

Decomposition

CeH3 TaH

Computed at

2024-02-01 19:39:22

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: agm006198220).

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 agm006198220
data_agm006198220
_cell_length_a     4.26568
_cell_length_b     4.26568
_cell_length_c     8.71146
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00003
_cell_angle_gamma  119.99999
_cell_volume       137.27720
_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 0.33333 0.66667 0.57368 1.00000
  Ce2 Ce 0.66667 0.33333 0.42632 1.00000
  Ta1 Ta 0.33333 0.66667 0.18219 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.66667 0.33333 0.81781 1.00000
  H1 H 0.84212 0.68424 0.19439 1.00000
  H2 H 0.84212 0.15788 0.19439 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15788 0.84212 0.80561 1.00000
  H5 H 0.68424 0.84212 0.80561 1.00000
  H6 H 0.31576 0.15788 0.19439 1.00000
  H7 H 0.15788 0.31576 0.80561 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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