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PrHoTeO2

Alexandria ALEX

Alex-ID: agm005010217 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrHoTeO2
Alex-ID
agm005010217
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.94
ų
Cell a
4.1582
Å
Cell b
6.9543
Å
Cell c
7.9303
Å
α angle
107.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoTeO2
Pr
2.00 · 20.0%
Ho
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-3.1922
eV/atom
Corrected total energy
-76.7633
eV
Raw total energy
-73.9542
eV

Electronic Structure

Indirect band gap
1.6779
eV
Direct band gap
2.2653
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Ho2TeO2 Pr2TeO2

Computed at

2022-07-04 22:38:17.269542

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: agm005010217).

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 agm005010217
data_agm005010217
_cell_length_a     4.15822
_cell_length_b     6.95427
_cell_length_c     7.93028
_cell_angle_alpha  107.30375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.94416
_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 0.25000 0.68090 0.92547 1.00000
  Pr2 Pr 0.75000 0.31910 0.07453 1.00000
  Ho1 Ho 0.25000 0.65433 0.41335 1.00000
  Ho2 Ho 0.75000 0.34567 0.58665 1.00000
  Te1 Te 0.25000 0.04884 0.74690 1.00000
  Te2 Te 0.75000 0.95116 0.25310 1.00000
  O1 O 0.75000 0.51104 0.38663 1.00000
  O2 O 0.25000 0.48896 0.61337 1.00000
  O3 O 0.75000 0.51586 0.87016 1.00000
  O4 O 0.25000 0.48414 0.12984 1.00000
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