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Cs4Pr3HoTe8

Alexandria ALEX

Alex-ID: agm044785403 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Pr3HoTe8
Alex-ID
agm044785403
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
675.34
ų
Cell a
10.4464
Å
Cell b
10.4464
Å
Cell c
10.4464
Å
α angle
53.08
°
β angle
53.08
°
γ angle
53.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pr3HoTe8
Cs
4.00 · 25.0%
Pr
3.00 · 18.8%
Ho
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.4037
eV/atom
Corrected total energy
-69.9491
eV
Raw total energy
-69.9491
eV

Electronic Structure

Indirect band gap
1.2613
eV
Direct band gap
1.2613
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsHoTe2 CsPrTe2

Computed at

2025-04-01 22:20:12

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: agm044785403).

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 agm044785403
data_agm044785403
_cell_length_a     10.44636
_cell_length_b     10.44636
_cell_length_c     10.44636
_cell_angle_alpha  53.07824
_cell_angle_beta   53.07824
_cell_angle_gamma  53.07824
_cell_volume       675.34106
_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 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74017 0.22643 0.22643 1.00000
  Te2 Te 0.22643 0.74017 0.22643 1.00000
  Te3 Te 0.26754 0.26754 0.26754 1.00000
  Te4 Te 0.22643 0.22643 0.74017 1.00000
  Te5 Te 0.77357 0.77357 0.25983 1.00000
  Te6 Te 0.73246 0.73246 0.73246 1.00000
  Te7 Te 0.77357 0.25983 0.77357 1.00000
  Te8 Te 0.25983 0.77357 0.77357 1.00000
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