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Ce2Pm3Te5

Alexandria ALEX

Alex-ID: agm045401447 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm3Te5
Alex-ID
agm045401447
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.89
ų
Cell a
7.7560
Å
Cell b
7.7560
Å
Cell c
11.0568
Å
α angle
61.45
°
β angle
118.55
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3Te5
Ce
2.00 · 20.0%
Pm
3.00 · 30.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.3983
eV/atom
Corrected total energy
-55.8106
eV
Raw total energy
-55.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.0585
Total magnetisation
2.3696
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

CePmTe2 PmTe

Computed at

2024-12-06 09:45:46

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: agm045401447).

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 agm045401447
data_agm045401447
_cell_length_a     7.75602
_cell_length_b     7.75602
_cell_length_c     11.05679
_cell_angle_alpha  61.45367
_cell_angle_beta   118.54633
_cell_angle_gamma  146.65288
_cell_volume       316.88774
_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 0.60086 0.39914 0.40071 1.00000
  Ce2 Ce 0.39914 0.60086 0.59929 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.79968 0.20032 0.19944 1.00000
  Pm3 Pm 0.20032 0.79968 0.80056 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.39994 0.60006 0.09954 1.00000
  Te3 Te 0.60006 0.39994 0.90046 1.00000
  Te4 Te 0.19986 0.80014 0.29782 1.00000
  Te5 Te 0.80014 0.19986 0.70218 1.00000
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