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Pr4SiTe2Br

Alexandria ALEX

Alex-ID: agm004812972 · Space group: P2/m (#10)

Basic Information

Formula
Pr4SiTe2Br
Alex-ID
agm004812972
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.77
ų
Cell a
4.3860
Å
Cell b
7.7162
Å
Cell c
7.7319
Å
α angle
108.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SiTe2Br
Pr
4.00 · 50.0%
Si
1.00 · 12.5%
Te
2.00 · 25.0%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-1.2574
eV/atom
Corrected total energy
-42.5741
eV
Raw total energy
-42.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr6SiTe5 Pr3SiBr3 Pr3SiTe2 Pr

Computed at

2022-07-20 19:52:18.746656

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: agm004812972).

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 agm004812972
data_agm004812972
_cell_length_a     4.38598
_cell_length_b     7.71623
_cell_length_c     7.73192
_cell_angle_alpha  108.76155
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.76955
_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
  Pr1 Pr 0.50000 0.26880 0.23365 1.00000
  Pr2 Pr 0.50000 0.73120 0.76635 1.00000
  Pr3 Pr 0.00000 0.27646 0.77736 1.00000
  Pr4 Pr 0.00000 0.72354 0.22264 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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