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Ca4PrSm3Te8

Alexandria ALEX

Alex-ID: agm004733741 · Space group: R-3m (#166)

Basic Information

Formula
Ca4PrSm3Te8
Alex-ID
agm004733741
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
509.21
ų
Cell a
8.8836
Å
Cell b
9.0458
Å
Cell c
8.8832
Å
α angle
119.41
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PrSm3Te8
Ca
4.00 · 25.0%
Pr
1.00 · 6.3%
Sm
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.5025
eV/atom
Corrected total energy
-76.1361
eV
Raw total energy
-76.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.1627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrTe CaTe SmTe

Computed at

2023-02-03 04:05:53.573704

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: agm004733741).

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 agm004733741
data_agm004733741
_cell_length_a     8.88355
_cell_length_b     9.04575
_cell_length_c     8.88323
_cell_angle_alpha  119.41048
_cell_angle_beta   120.00119
_cell_angle_gamma  90.00000
_cell_volume       509.20524
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.25281 0.75355 0.00070 1.00000
  Te2 Te 0.25289 0.75356 0.50579 1.00000
  Te3 Te 0.24966 0.24886 0.49931 1.00000
  Te4 Te 0.74789 0.75355 0.00070 1.00000
  Te5 Te 0.25211 0.24645 0.99930 1.00000
  Te6 Te 0.75034 0.75114 0.50069 1.00000
  Te7 Te 0.74711 0.24644 0.49421 1.00000
  Te8 Te 0.74719 0.24645 0.99930 1.00000
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