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SrPr2Te3

Alexandria ALEX

Alex-ID: agm017194545 · Space group: C2/m (#12)

Basic Information

Formula
SrPr2Te3
Alex-ID
agm017194545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.11
ų
Cell a
7.9090
Å
Cell b
7.9090
Å
Cell c
8.0242
Å
α angle
80.51
°
β angle
99.49
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2Te3
Sr
2.00 · 16.7%
Pr
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.5137
eV/atom
Corrected total energy
-59.5291
eV
Raw total energy
-59.5291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.2901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

PrTe SrTe

Computed at

2025-04-14 08:47:53

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: agm017194545).

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 agm017194545
data_agm017194545
_cell_length_a     7.90895
_cell_length_b     7.90895
_cell_length_c     8.02418
_cell_angle_alpha  80.51202
_cell_angle_beta   99.48798
_cell_angle_gamma  59.94555
_cell_volume       410.11097
_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 0.66608 0.66608 0.00000 1.00000
  Sr2 Sr 0.33392 0.33392 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.82826 0.82826 0.50000 1.00000
  Pr4 Pr 0.17174 0.17174 0.50000 1.00000
  Te1 Te 0.75662 0.24338 0.25813 1.00000
  Te2 Te 0.24338 0.75662 0.74187 1.00000
  Te3 Te 0.08366 0.58655 0.25128 1.00000
  Te4 Te 0.41345 0.91634 0.25128 1.00000
  Te5 Te 0.58655 0.08366 0.74872 1.00000
  Te6 Te 0.91634 0.41345 0.74872 1.00000
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