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SrCe3Te4

Alexandria ALEX

Alex-ID: agm006041983 · Space group: Cmmm (#65)

Basic Information

Formula
SrCe3Te4
Alex-ID
agm006041983
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.10
ų
Cell a
4.5182
Å
Cell b
7.9115
Å
Cell c
7.9105
Å
α angle
70.83
°
β angle
90.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe3Te4
Sr
1.00 · 12.5%
Te
4.00 · 50.0%
Ce
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.4185
eV/atom
Corrected total energy
-43.4058
eV
Raw total energy
-43.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
22.4249
Total magnetisation
3.9651
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

CeTe SrTe

Computed at

2023-10-20 03:59:07

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: agm006041983).

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 agm006041983
data_agm006041983
_cell_length_a     4.51822
_cell_length_b     7.91149
_cell_length_c     7.91053
_cell_angle_alpha  70.83484
_cell_angle_beta   90.03516
_cell_angle_gamma  90.03787
_cell_volume       267.09645
_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 0.49998 0.50016 0.99992 1.00000
  Te1 Te 0.99997 0.75510 0.74498 1.00000
  Te2 Te 0.49992 0.75213 0.25209 1.00000
  Te3 Te 0.99997 0.24520 0.25489 1.00000
  Te4 Te 0.49996 0.24803 0.74793 1.00000
  Ce1 Ce 0.49997 0.00015 0.49994 1.00000
  Ce2 Ce 0.99994 0.00009 0.00001 1.00000
  Ce3 Ce 0.99995 0.50007 0.50000 1.00000
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