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CeCuTc

Alexandria ALEX

Alex-ID: agm070098035 · Space group: Imma (#74)

Basic Information

Formula
CeCuTc
Alex-ID
agm070098035
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.87
ų
Cell a
5.4430
Å
Cell b
5.4430
Å
Cell c
5.4430
Å
α angle
122.01
°
β angle
126.21
°
γ angle
83.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuTc
Ce
2.00 · 33.3%
Cu
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.1073
eV/atom
Corrected total energy
-41.5636
eV
Raw total energy
-41.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.4452
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

Ce2Cu3Tc Ce2CuTc3

Computed at

2025-01-22 10:40:51

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: agm070098035).

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 agm070098035
data_agm070098035
_cell_length_a     5.44296
_cell_length_b     5.44296
_cell_length_c     5.44296
_cell_angle_alpha  122.01480
_cell_angle_beta   126.20920
_cell_angle_gamma  83.05748
_cell_volume       105.87344
_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 0.87037 0.12037 0.75000 1.00000
  Ce2 Ce 0.12963 0.87963 0.25000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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