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Ce5(TeC)2

Alexandria ALEX

Alex-ID: agm003314092 · Space group: Ima2 (#46)

Basic Information

Formula
Ce5(TeC)2
Alex-ID
agm003314092
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
473.35
ų
Cell a
7.9353
Å
Cell b
6.5206
Å
Cell c
10.4909
Å
α angle
108.11
°
β angle
112.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(TeC)2
Ce
10.00 · 55.6%
Te
4.00 · 22.2%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.5649
eV/atom
Corrected total energy
-118.9693
eV
Raw total energy
-118.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
45.8321
Total magnetisation
7.9192
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

CeTe Ce2TeC2 Ce

Computed at

2022-01-19 12:22:09.735557

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: agm003314092).

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 agm003314092
data_agm003314092
_cell_length_a     7.93530
_cell_length_b     6.52060
_cell_length_c     10.49092
_cell_angle_alpha  108.10584
_cell_angle_beta   112.22212
_cell_angle_gamma  90.00000
_cell_volume       473.34906
_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 0.22743 0.70760 0.95661 1.00000
  Ce2 Ce 0.77257 0.75099 0.04339 1.00000
  Ce3 Ce 0.22918 0.20760 0.95661 1.00000
  Ce4 Ce 0.77082 0.25099 0.04339 1.00000
  Ce5 Ce 0.19354 0.11636 0.27478 1.00000
  Ce6 Ce 0.80646 0.84157 0.72522 1.00000
  Ce7 Ce 0.58124 0.61636 0.27478 1.00000
  Ce8 Ce 0.41876 0.34157 0.72522 1.00000
  Ce9 Ce 0.09766 0.66498 0.50000 1.00000
  Ce10 Ce 0.90234 0.16498 0.50000 1.00000
  Te1 Te 0.15812 0.58662 0.21466 1.00000
  Te2 Te 0.84188 0.37196 0.78534 1.00000
  Te3 Te 0.55654 0.08662 0.21466 1.00000
  Te4 Te 0.44346 0.87196 0.78534 1.00000
  C1 C 1.00000 0.98376 0.00000 1.00000
  C2 C 0.50000 0.48376 0.00000 1.00000
  C3 C 0.17476 0.31217 0.50000 1.00000
  C4 C 0.82524 0.81217 0.50000 1.00000
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