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LiPmTeO

Alexandria ALEX

Alex-ID: agm005202541 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiPmTeO
Alex-ID
agm005202541
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
165.99
ų
Cell a
4.1437
Å
Cell b
4.1437
Å
Cell c
9.6677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmTeO
Li
2.00 · 25.0%
Pm
2.00 · 25.0%
Te
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.3627
eV/atom
Corrected total energy
-48.4304
eV
Raw total energy
-47.0258
eV

Electronic Structure

Indirect band gap
1.9035
eV
Direct band gap
2.2644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pm2TeO2 Li2Te

Computed at

2022-07-10 13:44:40.661818

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: agm005202541).

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 agm005202541
data_agm005202541
_cell_length_a     4.14368
_cell_length_b     4.14368
_cell_length_c     9.66767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.99463
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.88487 1.00000
  Pm2 Pm 0.50000 0.00000 0.11513 1.00000
  Te1 Te 0.50000 0.00000 0.68619 1.00000
  Te2 Te 0.00000 0.50000 0.31381 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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