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Sr5PmTe6

Alexandria ALEX

Alex-ID: agm006125628 · Space group: C2/m (#12)

Basic Information

Formula
Sr5PmTe6
Alex-ID
agm006125628
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.03
ų
Cell a
8.1172
Å
Cell b
8.1172
Å
Cell c
8.1223
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5PmTe6
Sr
5.00 · 41.7%
Te
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.6610
eV/atom
Corrected total energy
-51.9801
eV
Raw total energy
-51.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PmTe SrTe

Computed at

2023-09-08 21:53:05.143649

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: agm006125628).

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 agm006125628
data_agm006125628
_cell_length_a     8.11721
_cell_length_b     8.11721
_cell_length_c     8.12230
_cell_angle_alpha  99.60353
_cell_angle_beta   99.60353
_cell_angle_gamma  119.97669
_cell_volume       437.03355
_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
  Sr1 Sr 0.83079 0.16921 0.50000 1.00000
  Sr2 Sr 0.66602 0.33398 1.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.33398 0.66602 0.00000 1.00000
  Sr5 Sr 0.16921 0.83079 0.50000 1.00000
  Te1 Te 0.40521 0.08114 0.24389 1.00000
  Te2 Te 0.91886 0.59479 0.75611 1.00000
  Te3 Te 0.24157 0.24157 0.75462 1.00000
  Te4 Te 0.75843 0.75843 0.24538 1.00000
  Te5 Te 0.08114 0.40521 0.24389 1.00000
  Te6 Te 0.59479 0.91886 0.75611 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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