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Cs3Pr(HoTe3)2

Alexandria ALEX

Alex-ID: agm030332041 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pr(HoTe3)2
Alex-ID
agm030332041
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
490.29
ų
Cell a
11.3586
Å
Cell b
11.3586
Å
Cell c
10.3887
Å
α angle
67.83
°
β angle
112.17
°
γ angle
156.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pr(HoTe3)2
Cs
3.00 · 25.0%
Pr
1.00 · 8.3%
Ho
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.3869
eV/atom
Corrected total energy
-52.0027
eV
Raw total energy
-52.0027
eV

Electronic Structure

Indirect band gap
1.2601
eV
Direct band gap
1.3561
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsHoTe2 CsPrTe2

Computed at

2024-12-09 20:37:50

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: agm030332041).

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 agm030332041
data_agm030332041
_cell_length_a     11.35861
_cell_length_b     11.35861
_cell_length_c     10.38866
_cell_angle_alpha  67.83106
_cell_angle_beta   112.16894
_cell_angle_gamma  156.64638
_cell_volume       490.28621
_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 0.16501 0.83499 0.83207 1.00000
  Cs3 Cs 0.83499 0.16501 0.16793 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16863 0.83137 0.33578 1.00000
  Ho2 Ho 0.83137 0.16863 0.66422 1.00000
  Te1 Te 0.65739 0.34261 0.12283 1.00000
  Te2 Te 0.31980 0.68020 0.45203 1.00000
  Te3 Te 0.34261 0.65739 0.87717 1.00000
  Te4 Te 0.98343 0.01657 0.77293 1.00000
  Te5 Te 0.01657 0.98343 0.22707 1.00000
  Te6 Te 0.68020 0.31980 0.54797 1.00000
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