Navigation

HEAS Data Platform · Materials Science Database

CePrTe2Se

Alexandria ALEX

Alex-ID: agm019879042 · Space group: Cmcm (#63)

Basic Information

Formula
CePrTe2Se
Alex-ID
agm019879042
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
327.10
ų
Cell a
7.5626
Å
Cell b
7.5626
Å
Cell c
10.3092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrTe2Se
Ce
2.00 · 20.0%
Pr
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.5585
eV/atom
Corrected total energy
-56.5683
eV
Raw total energy
-56.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.5750
Total magnetisation
1.8715
μB

Additional Information

Prototype ID

ABCD2_1558_spg63

Decomposition

Ce2Se3 Ce2Te3 Pr2Te3

Computed at

2025-01-16 05:03:19

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: agm019879042).

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 agm019879042
data_agm019879042
_cell_length_a     7.56258
_cell_length_b     7.56258
_cell_length_c     10.30921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.30506
_cell_volume       327.09886
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.23306 0.76694 0.25000 1.00000
  Pr2 Pr 0.76694 0.23306 0.75000 1.00000
  Te1 Te 0.84980 0.15020 0.06611 1.00000
  Te2 Te 0.15020 0.84980 0.93389 1.00000
  Te3 Te 0.15020 0.84980 0.56611 1.00000
  Te4 Te 0.84980 0.15020 0.43389 1.00000
  Se1 Se 0.59200 0.40800 0.25000 1.00000
  Se2 Se 0.40800 0.59200 0.75000 1.00000
Get direct link