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CeTlCuSe3

Alexandria ALEX

Alex-ID: agm048108952 · Space group: P2_1/m (#11)

Basic Information

Formula
CeTlCuSe3
Alex-ID
agm048108952
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
343.31
ų
Cell a
4.1495
Å
Cell b
9.1545
Å
Cell c
9.4535
Å
α angle
72.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTlCuSe3
Ce
2.00 · 16.7%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.9901
eV/atom
Corrected total energy
-57.7447
eV
Raw total energy
-57.7447
eV

Electronic Structure

Indirect band gap
0.0754
eV
Direct band gap
0.1049
eV
DOS at Fermi level
4.8122
Total magnetisation
0.3238
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

CeTlCuSe3

Computed at

2024-09-26 03:41:42.271594

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: agm048108952).

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 agm048108952
data_agm048108952
_cell_length_a     4.14948
_cell_length_b     9.15451
_cell_length_c     9.45345
_cell_angle_alpha  72.94481
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.31137
_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 0.75000 0.68044 0.83360 1.00000
  Ce2 Ce 0.25000 0.31956 0.16640 1.00000
  Tl1 Tl 0.75000 0.19501 0.76528 1.00000
  Tl2 Tl 0.25000 0.80499 0.23472 1.00000
  Cu1 Cu 0.75000 0.08179 0.41048 1.00000
  Cu2 Cu 0.25000 0.91821 0.58952 1.00000
  Se1 Se 0.25000 0.88673 0.85894 1.00000
  Se2 Se 0.75000 0.11327 0.14106 1.00000
  Se3 Se 0.75000 0.79890 0.52282 1.00000
  Se4 Se 0.25000 0.20110 0.47718 1.00000
  Se5 Se 0.25000 0.45524 0.84278 1.00000
  Se6 Se 0.75000 0.54476 0.15722 1.00000
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