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Ce2Pa3Te8

Alexandria ALEX

Alex-ID: agm005641858 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Pa3Te8
Alex-ID
agm005641858
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
430.26
ų
Cell a
5.3345
Å
Cell b
10.6029
Å
Cell c
9.2729
Å
α angle
124.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pa3Te8
Ce
2.00 · 15.4%
Pa
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.9690
eV/atom
Corrected total energy
-78.0948
eV
Raw total energy
-78.0947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
25.5569
Total magnetisation
6.1528
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

CePa2Te5 Ce3Te4 Pa7Te

Computed at

2023-06-16 15:00:15.643844

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: agm005641858).

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 agm005641858
data_agm005641858
_cell_length_a     5.33450
_cell_length_b     10.60294
_cell_length_c     9.27288
_cell_angle_alpha  124.88127
_cell_angle_beta   89.99990
_cell_angle_gamma  90.00001
_cell_volume       430.25727
_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 0.26064 0.52126 1.00000
  Ce2 Ce 0.50000 0.73936 0.47874 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.25973 0.99997 1.00000
  Pa3 Pa 0.00000 0.74027 0.00003 1.00000
  Te1 Te 0.00000 0.62303 0.24603 1.00000
  Te2 Te 1.00000 0.37697 0.75397 1.00000
  Te3 Te 1.00000 0.11639 0.23272 1.00000
  Te4 Te 0.00000 0.88361 0.76728 1.00000
  Te5 Te 0.50000 0.63807 0.75914 1.00000
  Te6 Te 0.50000 0.12105 0.75911 1.00000
  Te7 Te 0.50000 0.87895 0.24089 1.00000
  Te8 Te 0.50000 0.36193 0.24086 1.00000
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