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SrLa3(PrTe3)2

Alexandria ALEX

Alex-ID: agm004615015 · Space group: C2/m (#12)

Basic Information

Formula
SrLa3(PrTe3)2
Alex-ID
agm004615015
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.22
ų
Cell a
4.5777
Å
Cell b
9.1944
Å
Cell c
10.2441
Å
α angle
102.83
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3(PrTe3)2
Sr
1.00 · 8.3%
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.5563
eV/atom
Corrected total energy
-63.5649
eV
Raw total energy
-63.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3PrTe4 SrTe PrTe

Computed at

2022-06-29 21:20:45.039782

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: agm004615015).

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 agm004615015
data_agm004615015
_cell_length_a     4.57772
_cell_length_b     9.19437
_cell_length_c     10.24408
_cell_angle_alpha  102.82758
_cell_angle_beta   102.91072
_cell_angle_gamma  90.00000
_cell_volume       409.21788
_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 0.50000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83333 0.17139 0.66667 1.00000
  La3 La 0.16667 0.82861 0.33333 1.00000
  Pr1 Pr 0.82899 0.65781 0.65798 1.00000
  Pr2 Pr 0.17101 0.34219 0.34202 1.00000
  Te1 Te 0.33260 0.91467 0.66520 1.00000
  Te2 Te 0.66510 0.58226 0.33020 1.00000
  Te3 Te 0.66740 0.08533 0.33480 1.00000
  Te4 Te 0.00227 0.25266 0.00453 1.00000
  Te5 Te 0.99773 0.74734 0.99547 1.00000
  Te6 Te 0.33490 0.41774 0.66980 1.00000
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