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Ce2ThTc

Alexandria ALEX

Alex-ID: agm005692695 · Space group: Pnma (#62)

Basic Information

Formula
Ce2ThTc
Alex-ID
agm005692695
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
419.25
ų
Cell a
6.1560
Å
Cell b
7.0054
Å
Cell c
9.7217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ThTc
Ce
8.00 · 50.0%
Th
4.00 · 25.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.0819
eV/atom
Corrected total energy
-119.9343
eV
Raw total energy
-119.9343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
30.6052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Ce2Tc Th7Tc3 Ce

Computed at

2023-07-13 16:40:30.991969

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: agm005692695).

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 agm005692695
data_agm005692695
_cell_length_a     6.15602
_cell_length_b     7.00541
_cell_length_c     9.72165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.25027
_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 0.14343 0.66948 0.06005 1.00000
  Ce2 Ce 0.35657 0.16948 0.43995 1.00000
  Ce3 Ce 0.85657 0.33052 0.56005 1.00000
  Ce4 Ce 0.64343 0.83052 0.93995 1.00000
  Ce5 Ce 0.85657 0.33052 0.93995 1.00000
  Ce6 Ce 0.64343 0.83052 0.56005 1.00000
  Ce7 Ce 0.14343 0.66948 0.43995 1.00000
  Ce8 Ce 0.35657 0.16948 0.06005 1.00000
  Th1 Th 0.63838 0.54672 0.25000 1.00000
  Th2 Th 0.86162 0.04672 0.25000 1.00000
  Th3 Th 0.36162 0.45328 0.75000 1.00000
  Th4 Th 0.13838 0.95328 0.75000 1.00000
  Tc1 Tc 0.10652 0.40102 0.25000 1.00000
  Tc2 Tc 0.39348 0.90102 0.25000 1.00000
  Tc3 Tc 0.89348 0.59898 0.75000 1.00000
  Tc4 Tc 0.60652 0.09898 0.75000 1.00000
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