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Pm2(PrTe2)3

Alexandria ALEX

Alex-ID: agm005604829 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(PrTe2)3
Alex-ID
agm005604829
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.80
ų
Cell a
7.7725
Å
Cell b
7.7491
Å
Cell c
7.7375
Å
α angle
80.31
°
β angle
70.39
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(PrTe2)3
Pm
2.00 · 18.2%
Pr
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.4759
eV/atom
Corrected total energy
-58.9385
eV
Raw total energy
-58.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Pm3(PrTe3)2 Pr5Te6

Computed at

2023-06-13 00:35:31.546114

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: agm005604829).

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 agm005604829
data_agm005604829
_cell_length_a     7.77248
_cell_length_b     7.74907
_cell_length_c     7.73752
_cell_angle_alpha  80.31129
_cell_angle_beta   70.39240
_cell_angle_gamma  59.90000
_cell_volume       379.80395
_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 0.16470 0.67060 0.50000 1.00000
  Pm2 Pm 0.83530 0.32940 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33173 0.33655 0.00000 1.00000
  Pr3 Pr 0.66827 0.66345 1.00000 1.00000
  Te1 Te 0.42091 0.67557 0.73905 1.00000
  Te2 Te 0.74362 1.00000 0.73989 1.00000
  Te3 Te 0.09648 0.32443 0.73905 1.00000
  Te4 Te 0.25638 0.00000 0.26011 1.00000
  Te5 Te 0.57909 0.32443 0.26095 1.00000
  Te6 Te 0.90352 0.67557 0.26095 1.00000
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