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CePmTe3Pd

Alexandria ALEX

Alex-ID: agm050388653 · Space group: P2_1/m (#11)

Basic Information

Formula
CePmTe3Pd
Alex-ID
agm050388653
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
363.47
ų
Cell a
8.5191
Å
Cell b
4.2711
Å
Cell c
10.1496
Å
α angle
90.00
°
β angle
100.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmTe3Pd
Ce
2.00 · 16.7%
Pm
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.2205
eV/atom
Corrected total energy
-65.2505
eV
Raw total energy
-65.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.8230
Total magnetisation
1.8165
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

Ce2Te3Pd Pm2Te3Pd

Computed at

2024-12-23 08:09:28

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: agm050388653).

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 agm050388653
data_agm050388653
_cell_length_a     8.51906
_cell_length_b     4.27108
_cell_length_c     10.14964
_cell_angle_alpha  90.00000
_cell_angle_beta   100.19627
_cell_angle_gamma  90.00000
_cell_volume       363.46865
_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 0.82946 0.25000 0.82267 1.00000
  Ce2 Ce 0.17054 0.75000 0.17733 1.00000
  Pm1 Pm 0.32908 0.25000 0.71087 1.00000
  Pm2 Pm 0.67092 0.75000 0.28913 1.00000
  Te1 Te 0.57484 0.75000 0.85929 1.00000
  Te2 Te 0.42516 0.25000 0.14071 1.00000
  Te3 Te 0.76084 0.25000 0.51730 1.00000
  Te4 Te 0.23916 0.75000 0.48270 1.00000
  Te5 Te 0.10807 0.75000 0.84643 1.00000
  Te6 Te 0.89193 0.25000 0.15357 1.00000
  Pd1 Pd 0.41999 0.25000 0.40869 1.00000
  Pd2 Pd 0.58001 0.75000 0.59131 1.00000
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