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RbPrTeO4

Alexandria ALEX

Alex-ID: agm005049720 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbPrTeO4
Alex-ID
agm005049720
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.00
ų
Cell a
6.0070
Å
Cell b
6.1878
Å
Cell c
8.5742
Å
α angle
90.00
°
β angle
113.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPrTeO4
Rb
2.00 · 14.3%
Pr
2.00 · 14.3%
Te
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-2.3869
eV/atom
Corrected total energy
-90.8683
eV
Raw total energy
-85.2500
eV

Electronic Structure

Indirect band gap
2.5514
eV
Direct band gap
2.6891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_564_spg11

Decomposition

Pr6TeO12 Rb2Te5 Pr2TeO6 Rb2TeO3

Computed at

2022-07-16 07:04:59.221784

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: agm005049720).

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 agm005049720
data_agm005049720
_cell_length_a     6.00697
_cell_length_b     6.18779
_cell_length_c     8.57416
_cell_angle_alpha  90.00000
_cell_angle_beta   113.62026
_cell_angle_gamma  90.00000
_cell_volume       291.99966
_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
  Rb1 Rb 0.44252 0.75000 0.85840 1.00000
  Rb2 Rb 0.55748 0.25000 0.14160 1.00000
  Pr1 Pr 0.78441 0.75000 0.46617 1.00000
  Pr2 Pr 0.21559 0.25000 0.53383 1.00000
  Te1 Te 0.15453 0.75000 0.25228 1.00000
  Te2 Te 0.84547 0.25000 0.74772 1.00000
  O1 O 0.01315 0.48894 0.67593 1.00000
  O2 O 0.98685 0.98894 0.32407 1.00000
  O3 O 0.98685 0.51106 0.32407 1.00000
  O4 O 0.01315 0.01106 0.67593 1.00000
  O5 O 0.45361 0.75000 0.19519 1.00000
  O6 O 0.54639 0.25000 0.80481 1.00000
  O7 O 0.39299 0.75000 0.48715 1.00000
  O8 O 0.60701 0.25000 0.51285 1.00000
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