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Pm4Te3O2

Alexandria ALEX

Alex-ID: agm005643448 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Te3O2
Alex-ID
agm005643448
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.34
ų
Cell a
4.1336
Å
Cell b
7.2355
Å
Cell c
9.2079
Å
α angle
118.31
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Te3O2
Pm
4.00 · 44.4%
Te
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-2.3191
eV/atom
Corrected total energy
-59.2157
eV
Raw total energy
-57.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
2.6770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

PmTe Pm2TeO2

Computed at

2023-06-27 19:42:15.678680

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: agm005643448).

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 agm005643448
data_agm005643448
_cell_length_a     4.13363
_cell_length_b     7.23550
_cell_length_c     9.20789
_cell_angle_alpha  118.31207
_cell_angle_beta   90.00000
_cell_angle_gamma  106.59768
_cell_volume       229.33700
_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 0.68564 0.37129 0.11438 1.00000
  Pm2 Pm 0.31436 0.62871 0.88562 1.00000
  Pm3 Pm 0.87632 0.75264 0.58564 1.00000
  Pm4 Pm 0.12368 0.24736 0.41436 1.00000
  Te1 Te 0.61295 0.22589 0.71609 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.38705 0.77411 0.28391 1.00000
  O1 O 0.69068 0.38136 0.37667 1.00000
  O2 O 0.30932 0.61864 0.62333 1.00000
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