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PmTeF

Alexandria ALEX

Alex-ID: agm003599536 · Space group: P2_1/c (#14)

Basic Information

Formula
PmTeF
Alex-ID
agm003599536
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
310.13
ų
Cell a
6.8933
Å
Cell b
7.9987
Å
Cell c
6.7589
Å
α angle
123.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTeF
Pm
4.00 · 33.3%
Te
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-2.7427
eV/atom
Corrected total energy
-70.1640
eV
Raw total energy
-70.1640
eV

Electronic Structure

Indirect band gap
2.0508
eV
Direct band gap
2.2564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7907_spg14

Decomposition

Pm2Te3 PmF3

Computed at

2022-03-15 15:21:39.739515

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: agm003599536).

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 agm003599536
data_agm003599536
_cell_length_a     6.89334
_cell_length_b     7.99874
_cell_length_c     6.75885
_cell_angle_alpha  123.67660
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.12876
_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 0.18515 0.26692 0.34789 1.00000
  Pm2 Pm 0.31485 0.76692 0.34789 1.00000
  Pm3 Pm 0.81485 0.73308 0.65211 1.00000
  Pm4 Pm 0.68515 0.23308 0.65211 1.00000
  Te1 Te 0.58218 0.38241 0.18704 1.00000
  Te2 Te 0.41782 0.61759 0.81296 1.00000
  Te3 Te 0.91782 0.88241 0.18704 1.00000
  Te4 Te 0.08218 0.11759 0.81296 1.00000
  F1 F 0.58386 0.92484 0.60854 1.00000
  F2 F 0.41614 0.07516 0.39146 1.00000
  F3 F 0.08386 0.57516 0.39146 1.00000
  F4 F 0.91614 0.42484 0.60854 1.00000
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