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Pm5TmTe6

Alexandria ALEX

Alex-ID: agm006125960 · Space group: C2/m (#12)

Basic Information

Formula
Pm5TmTe6
Alex-ID
agm006125960
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.02
ų
Cell a
7.6858
Å
Cell b
7.6858
Å
Cell c
7.7035
Å
α angle
99.49
°
β angle
99.49
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5TmTe6
Tm
1.00 · 8.3%
Te
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.3721
eV/atom
Corrected total energy
-63.5404
eV
Raw total energy
-63.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.0604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PmTmTe2 PmTe

Computed at

2023-09-10 11:19:00.153306

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: agm006125960).

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 agm006125960
data_agm006125960
_cell_length_a     7.68582
_cell_length_b     7.68582
_cell_length_c     7.70351
_cell_angle_alpha  99.49500
_cell_angle_beta   99.49500
_cell_angle_gamma  120.22550
_cell_volume       371.02387
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.40320 0.08098 0.24291 1.00000
  Te2 Te 0.91902 0.59680 0.75709 1.00000
  Te3 Te 0.23925 0.23925 0.75005 1.00000
  Te4 Te 0.76075 0.76075 0.24995 1.00000
  Te5 Te 0.08098 0.40320 0.24291 1.00000
  Te6 Te 0.59680 0.91902 0.75709 1.00000
  Pm1 Pm 0.82407 0.17593 0.50000 1.00000
  Pm2 Pm 0.66769 0.33231 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.33231 0.66769 1.00000 1.00000
  Pm5 Pm 0.17593 0.82407 0.50000 1.00000
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