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Ce2Pm3Te8

Alexandria ALEX

Alex-ID: agm005641833 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Pm3Te8
Alex-ID
agm005641833
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
448.12
ų
Cell a
5.3907
Å
Cell b
10.8045
Å
Cell c
9.4002
Å
α angle
125.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3Te8
Ce
2.00 · 15.4%
Pm
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-1.2288
eV/atom
Corrected total energy
-67.2274
eV
Raw total energy
-67.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
12.0682
Total magnetisation
1.3886
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm2Te3 Ce2Te3 CeTe2

Computed at

2023-06-16 14:43:55.703074

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: agm005641833).

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 agm005641833
data_agm005641833
_cell_length_a     5.39071
_cell_length_b     10.80454
_cell_length_c     9.40016
_cell_angle_alpha  125.06653
_cell_angle_beta   89.99975
_cell_angle_gamma  90.00002
_cell_volume       448.12446
_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 0.26037 0.52065 1.00000
  Ce2 Ce 0.50000 0.73963 0.47935 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.27638 0.99996 1.00000
  Pm3 Pm 1.00000 0.72362 0.00004 1.00000
  Te1 Te 0.00001 0.63053 0.26115 1.00000
  Te2 Te 0.99999 0.36947 0.73885 1.00000
  Te3 Te 1.00000 0.11941 0.23877 1.00000
  Te4 Te 0.00000 0.88059 0.76123 1.00000
  Te5 Te 0.50000 0.63499 0.75157 1.00000
  Te6 Te 0.50000 0.11649 0.75147 1.00000
  Te7 Te 0.50000 0.88351 0.24853 1.00000
  Te8 Te 0.50000 0.36501 0.24843 1.00000
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