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Ce3(TcH4)2

Alexandria ALEX

Alex-ID: agm006375461 · Space group: R-3m (#166)

Basic Information

Formula
Ce3(TcH4)2
Alex-ID
agm006375461
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.92
ų
Cell a
7.3405
Å
Cell b
7.3405
Å
Cell c
7.3405
Å
α angle
39.16
°
β angle
39.16
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(TcH4)2
Ce
3.00 · 23.1%
Tc
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-68.3760
eV
Raw total energy
-68.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.0671
Total magnetisation
0.5095
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Ce4H9 CeH3 Tc

Computed at

2024-02-25 04:56:07

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: agm006375461).

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 agm006375461
data_agm006375461
_cell_length_a     7.34049
_cell_length_b     7.34049
_cell_length_c     7.34049
_cell_angle_alpha  39.16489
_cell_angle_beta   39.16489
_cell_angle_gamma  39.16489
_cell_volume       141.91985
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.79530 0.79530 0.79530 1.00000
  Ce3 Ce 0.20470 0.20470 0.20470 1.00000
  Tc1 Tc 0.57684 0.57684 0.57684 1.00000
  Tc2 Tc 0.42316 0.42316 0.42316 1.00000
  H1 H 0.66468 0.66468 0.66468 1.00000
  H2 H 0.33532 0.33532 0.33532 1.00000
  H3 H 0.76907 0.76907 0.15794 1.00000
  H4 H 0.76907 0.15794 0.76907 1.00000
  H5 H 0.15794 0.76907 0.76907 1.00000
  H6 H 0.23093 0.84206 0.23093 1.00000
  H7 H 0.23093 0.23093 0.84206 1.00000
  H8 H 0.84206 0.23093 0.23093 1.00000
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