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Cs4PmNd3Te8

Alexandria ALEX

Alex-ID: agm044313131 · Space group: R-3m (#166)

Basic Information

Formula
Cs4PmNd3Te8
Alex-ID
agm044313131
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
676.50
ų
Cell a
10.4479
Å
Cell b
10.4479
Å
Cell c
10.4479
Å
α angle
53.12
°
β angle
53.12
°
γ angle
53.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PmNd3Te8
Cs
4.00 · 25.0%
Pm
1.00 · 6.3%
Nd
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.4124
eV/atom
Corrected total energy
-70.2252
eV
Raw total energy
-70.2252
eV

Electronic Structure

Indirect band gap
1.2800
eV
Direct band gap
1.2800
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

CsNdTe2 CsPmTe2

Computed at

2024-11-09 05:53:36.056982

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: agm044313131).

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 agm044313131
data_agm044313131
_cell_length_a     10.44794
_cell_length_b     10.44794
_cell_length_c     10.44794
_cell_angle_alpha  53.12260
_cell_angle_beta   53.12260
_cell_angle_gamma  53.12260
_cell_volume       676.50358
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.76918 0.76918 0.26709 1.00000
  Te2 Te 0.26709 0.76918 0.76918 1.00000
  Te3 Te 0.73171 0.73171 0.73171 1.00000
  Te4 Te 0.76918 0.26709 0.76918 1.00000
  Te5 Te 0.23082 0.73291 0.23082 1.00000
  Te6 Te 0.26829 0.26829 0.26829 1.00000
  Te7 Te 0.73291 0.23082 0.23082 1.00000
  Te8 Te 0.23082 0.23082 0.73291 1.00000
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