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SrCe3(PrTe2)4

Alexandria ALEX

Alex-ID: agm004733643 · Space group: R-3m (#166)

Basic Information

Formula
SrCe3(PrTe2)4
Alex-ID
agm004733643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
529.04
ų
Cell a
9.0759
Å
Cell b
9.0808
Å
Cell c
9.0726
Å
α angle
119.95
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe3(PrTe2)4
Sr
1.00 · 6.3%
Ce
3.00 · 18.8%
Pr
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.4379
eV/atom
Corrected total energy
-86.7664
eV
Raw total energy
-86.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
25.8445
Total magnetisation
3.6242
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CePrTe2 SrTe PrTe

Computed at

2023-02-05 10:24:59.389009

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: agm004733643).

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 agm004733643
data_agm004733643
_cell_length_a     9.07586
_cell_length_b     9.08081
_cell_length_c     9.07258
_cell_angle_alpha  119.94771
_cell_angle_beta   120.01197
_cell_angle_gamma  90.00000
_cell_volume       529.04490
_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 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25119 0.74935 0.99809 1.00000
  Te2 Te 0.25123 0.74934 0.50246 1.00000
  Te3 Te 0.25095 0.25298 0.50190 1.00000
  Te4 Te 0.74690 0.74935 0.99809 1.00000
  Te5 Te 0.25310 0.25065 0.00191 1.00000
  Te6 Te 0.74905 0.74702 0.49810 1.00000
  Te7 Te 0.74877 0.25066 0.49754 1.00000
  Te8 Te 0.74881 0.25065 0.00191 1.00000
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