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Ce2PmSmTe4

Alexandria ALEX

Alex-ID: agm034185310 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce2PmSmTe4
Alex-ID
agm034185310
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.21
ų
Cell a
7.7223
Å
Cell b
4.4357
Å
Cell c
7.8177
Å
α angle
90.00
°
β angle
108.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmSmTe4
Ce
2.00 · 25.0%
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3894
eV/atom
Corrected total energy
-45.0242
eV
Raw total energy
-45.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.3799
Total magnetisation
2.4169
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CePmTe2 Ce3SmTe4 SmTe

Computed at

2024-12-30 04:39:31

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: agm034185310).

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 agm034185310
data_agm034185310
_cell_length_a     7.72226
_cell_length_b     4.43571
_cell_length_c     7.81767
_cell_angle_alpha  90.00000
_cell_angle_beta   108.99185
_cell_angle_gamma  90.00000
_cell_volume       253.20718
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75200 0.50000 0.25322 1.00000
  Te2 Te 0.24800 0.50000 0.74678 1.00000
  Te3 Te 0.74995 0.00000 0.74740 1.00000
  Te4 Te 0.25005 0.00000 0.25260 1.00000
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