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CeUTc2

Alexandria ALEX

Alex-ID: agm005778899 · Space group: R-3m (#166)

Basic Information

Formula
CeUTc2
Alex-ID
agm005778899
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.01
ų
Cell a
5.9110
Å
Cell b
5.9109
Å
Cell c
8.7566
Å
α angle
70.27
°
β angle
70.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeUTc2
Ce
3.00 · 25.0%
U
3.00 · 25.0%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1880
eV/atom
Corrected total energy
-116.1183
eV
Raw total energy
-116.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0298
Total magnetisation
0.9548
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

CeUTc2

Computed at

2023-07-13 16:23:06.826552

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: agm005778899).

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 agm005778899
data_agm005778899
_cell_length_a     5.91095
_cell_length_b     5.91095
_cell_length_c     8.75660
_cell_angle_alpha  70.27452
_cell_angle_beta   70.27452
_cell_angle_gamma  60.00001
_cell_volume       244.00981
_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 0.85943 0.85943 0.42172 1.00000
  Ce2 Ce 0.14057 0.14057 0.57828 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66686 0.66686 0.99941 1.00000
  U2 U 0.33314 0.33314 0.00059 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.41898 0.41898 0.24636 1.00000
  Tc2 Tc 0.91569 0.41898 0.24636 1.00000
  Tc3 Tc 0.41898 0.91569 0.24636 1.00000
  Tc4 Tc 0.58102 0.58102 0.75364 1.00000
  Tc5 Tc 0.58102 0.08431 0.75364 1.00000
  Tc6 Tc 0.08431 0.58102 0.75364 1.00000
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