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Pm4Sm3Te8

Alexandria ALEX

Alex-ID: agm044647002 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Sm3Te8
Alex-ID
agm044647002
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.58
ų
Cell a
8.8788
Å
Cell b
8.8788
Å
Cell c
8.8788
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm3Te8
Pm
4.00 · 26.7%
Sm
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4438
eV/atom
Corrected total energy
-79.9638
eV
Raw total energy
-79.9637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_160_spg166

Decomposition

Pm2(SmTe2)3 PmTe

Computed at

2025-02-13 10:25:08

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: agm044647002).

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 agm044647002
data_agm044647002
_cell_length_a     8.87879
_cell_length_b     8.87879
_cell_length_c     8.87879
_cell_angle_alpha  59.96873
_cell_angle_beta   59.96873
_cell_angle_gamma  59.96873
_cell_volume       494.58173
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.75056 0.75056 0.75056 1.00000
  Te2 Te 0.24944 0.24944 0.24944 1.00000
  Te3 Te 0.24380 0.24380 0.75739 1.00000
  Te4 Te 0.75620 0.75620 0.24261 1.00000
  Te5 Te 0.75739 0.24380 0.24380 1.00000
  Te6 Te 0.24261 0.75620 0.75620 1.00000
  Te7 Te 0.24380 0.75739 0.24380 1.00000
  Te8 Te 0.75620 0.24261 0.75620 1.00000
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