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La3Pm3SmTe8

Alexandria ALEX

Alex-ID: agm057249209 · Space group: R-3m (#166)

Basic Information

Formula
La3Pm3SmTe8
Alex-ID
agm057249209
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.31
ų
Cell a
8.9727
Å
Cell b
8.9727
Å
Cell c
8.9727
Å
α angle
60.56
°
β angle
60.56
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm3SmTe8
La
3.00 · 20.0%
Pm
3.00 · 20.0%
Sm
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.5199
eV/atom
Corrected total energy
-81.6894
eV
Raw total energy
-81.6894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8909
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

La2(PmTe2)3 Pm2(SmTe2)3 La2(SmTe2)3 La4PmTe5

Computed at

2024-11-09 06:02:45.321160

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: agm057249209).

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 agm057249209
data_agm057249209
_cell_length_a     8.97273
_cell_length_b     8.97273
_cell_length_c     8.97273
_cell_angle_alpha  60.56343
_cell_angle_beta   60.56343
_cell_angle_gamma  60.56343
_cell_volume       517.31138
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75226 0.75226 0.75226 1.00000
  Te2 Te 0.24774 0.24774 0.24774 1.00000
  Te3 Te 0.75288 0.25184 0.25184 1.00000
  Te4 Te 0.24712 0.74816 0.74816 1.00000
  Te5 Te 0.25184 0.75288 0.25184 1.00000
  Te6 Te 0.74816 0.24712 0.74816 1.00000
  Te7 Te 0.25184 0.25184 0.75288 1.00000
  Te8 Te 0.74816 0.74816 0.24712 1.00000
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