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Ca3Tb(CeAs2)4

Alexandria ALEX

Alex-ID: agm050465425 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Tb(CeAs2)4
Alex-ID
agm050465425
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
425.30
ų
Cell a
8.3972
Å
Cell b
8.3972
Å
Cell c
8.3972
Å
α angle
60.70
°
β angle
60.70
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb(CeAs2)4
Ca
3.00 · 18.8%
Tb
1.00 · 6.3%
Ce
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.3440
eV/atom
Corrected total energy
-93.0749
eV
Raw total energy
-93.0749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4121
Total magnetisation
1.3131
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2CeAs3 CaCeAs2 CaCe2As3

Computed at

2025-01-04 00:51:00

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: agm050465425).

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 agm050465425
data_agm050465425
_cell_length_a     8.39715
_cell_length_b     8.39715
_cell_length_c     8.39715
_cell_angle_alpha  60.70123
_cell_angle_beta   60.70123
_cell_angle_gamma  60.70123
_cell_volume       425.30490
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  As1 As 0.75020 0.24196 0.75020 1.00000
  As2 As 0.24196 0.75020 0.75020 1.00000
  As3 As 0.75523 0.75523 0.75523 1.00000
  As4 As 0.75020 0.75020 0.24196 1.00000
  As5 As 0.24980 0.24980 0.75804 1.00000
  As6 As 0.24477 0.24477 0.24477 1.00000
  As7 As 0.75804 0.24980 0.24980 1.00000
  As8 As 0.24980 0.75804 0.24980 1.00000
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