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PrY3(HoTe3)2

Alexandria ALEX

Alex-ID: agm004601475 · Space group: C2/m (#12)

Basic Information

Formula
PrY3(HoTe3)2
Alex-ID
agm004601475
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.86
ų
Cell a
4.3591
Å
Cell b
8.8174
Å
Cell c
9.7855
Å
α angle
102.26
°
β angle
102.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3(HoTe3)2
Pr
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.3102
eV/atom
Corrected total energy
-67.9022
eV
Raw total energy
-67.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

PrHoTe2 YTe HoTe

Computed at

2022-06-30 19:06:26.719245

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: agm004601475).

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 agm004601475
data_agm004601475
_cell_length_a     4.35910
_cell_length_b     8.81736
_cell_length_c     9.78547
_cell_angle_alpha  102.26289
_cell_angle_beta   102.86964
_cell_angle_gamma  90.00000
_cell_volume       357.85561
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.84041 0.16572 0.68081 1.00000
  Y3 Y 0.15959 0.83428 0.31919 1.00000
  Ho1 Ho 0.83639 0.67010 0.67279 1.00000
  Ho2 Ho 0.16361 0.32990 0.32721 1.00000
  Te1 Te 0.32686 0.91068 0.65373 1.00000
  Te2 Te 0.66882 0.58337 0.33764 1.00000
  Te3 Te 0.67314 0.08932 0.34627 1.00000
  Te4 Te 0.00255 0.26073 0.00511 1.00000
  Te5 Te 0.99745 0.73927 0.99489 1.00000
  Te6 Te 0.33118 0.41663 0.66236 1.00000
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