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PmB2TeO8

Alexandria ALEX

Alex-ID: agm004884541 · Space group: C2/m (#12)

Basic Information

Formula
PmB2TeO8
Alex-ID
agm004884541
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.28
ų
Cell a
4.5604
Å
Cell b
4.5604
Å
Cell c
7.1359
Å
α angle
88.30
°
β angle
88.30
°
γ angle
66.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmB2TeO8
Pm
1.00 · 8.3%
B
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-2.3960
eV/atom
Corrected total energy
-89.6650
eV
Raw total energy
-84.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
4.9238
Total magnetisation
0.9338
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

Pm2TeO6 PmO8 TeO3 B2O3

Computed at

2022-08-10 07:15:45.455311

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: agm004884541).

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 agm004884541
data_agm004884541
_cell_length_a     4.56038
_cell_length_b     4.56038
_cell_length_c     7.13589
_cell_angle_alpha  88.29884
_cell_angle_beta   88.29884
_cell_angle_gamma  66.75751
_cell_volume       136.27528
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  B1 B 0.63681 0.63681 0.21808 1.00000
  B2 B 0.36319 0.36319 0.78192 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.72235 0.23120 0.79316 1.00000
  O2 O 0.75092 0.75092 0.04711 1.00000
  O3 O 0.70351 0.70351 0.40293 1.00000
  O4 O 0.29649 0.29649 0.59707 1.00000
  O5 O 0.24908 0.24908 0.95289 1.00000
  O6 O 0.23120 0.72235 0.79316 1.00000
  O7 O 0.76880 0.27765 0.20684 1.00000
  O8 O 0.27765 0.76880 0.20684 1.00000
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