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CeTcH6

Alexandria ALEX

Alex-ID: agm005808804 · Space group: R-3m (#166)

Basic Information

Formula
CeTcH6
Alex-ID
agm005808804
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
64.04
ų
Cell a
4.6940
Å
Cell b
4.6940
Å
Cell c
4.3049
Å
α angle
57.14
°
β angle
57.14
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTcH6
Ce
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-37.4018
eV
Raw total energy
-37.4018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.9373
Total magnetisation
0.6267
μB

Additional Information

Prototype ID

ABC6_114_spg12

Decomposition

CeTcH4 H2

Computed at

2023-07-10 01:13:15.978160

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: agm005808804).

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 agm005808804
data_agm005808804
_cell_length_a     4.69403
_cell_length_b     4.69402
_cell_length_c     4.30487
_cell_angle_alpha  57.13853
_cell_angle_beta   57.13827
_cell_angle_gamma  60.03815
_cell_volume       64.03874
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12313 0.12315 0.21785 1.00000
  H2 H 0.12318 0.53713 0.21623 1.00000
  H3 H 0.46287 0.87683 0.78378 1.00000
  H4 H 0.87682 0.46287 0.78377 1.00000
  H5 H 0.87687 0.87685 0.78215 1.00000
  H6 H 0.53713 0.12317 0.21622 1.00000
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