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Ce3(ThTc)2

Alexandria ALEX

Alex-ID: agm005553151 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(ThTc)2
Alex-ID
agm005553151
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.58
ų
Cell a
3.7858
Å
Cell b
6.1174
Å
Cell c
8.7803
Å
α angle
104.12
°
β angle
102.47
°
γ angle
108.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ThTc)2
Ce
3.00 · 42.9%
Th
2.00 · 28.6%
Tc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0897
eV/atom
Corrected total energy
-54.0066
eV
Raw total energy
-54.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
11.7860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ce2Tc Th7Tc3 Ce

Computed at

2023-06-10 01:45:22.462247

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: agm005553151).

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 agm005553151
data_agm005553151
_cell_length_a     3.78575
_cell_length_b     6.11745
_cell_length_c     8.78033
_cell_angle_alpha  104.11545
_cell_angle_beta   102.47318
_cell_angle_gamma  108.26482
_cell_volume       177.57903
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.17745 0.79115 0.56184 1.00000
  Ce3 Ce 0.82255 0.20885 0.43816 1.00000
  Th1 Th 0.64491 0.48010 0.81485 1.00000
  Th2 Th 0.35509 0.51990 0.18515 1.00000
  Tc1 Tc 0.09157 0.94475 0.22900 1.00000
  Tc2 Tc 0.90843 0.05525 0.77100 1.00000
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