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Tb2CeAs3

Alexandria ALEX

Alex-ID: agm033705694 · Space group: C2/m (#12)

Basic Information

Formula
Tb2CeAs3
Alex-ID
agm033705694
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.27
ų
Cell a
9.3036
Å
Cell b
9.3036
Å
Cell c
8.3284
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeAs3
Tb
4.00 · 33.3%
Ce
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.5049
eV/atom
Corrected total energy
-76.3529
eV
Raw total energy
-76.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
11.3104
Total magnetisation
1.2087
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Tb2CeAs3

Computed at

2024-12-08 02:34:04

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: agm033705694).

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 agm033705694
data_agm033705694
_cell_length_a     9.30359
_cell_length_b     9.30359
_cell_length_c     8.32843
_cell_angle_alpha  77.10555
_cell_angle_beta   102.89445
_cell_angle_gamma  154.12199
_cell_volume       306.27464
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16630 0.83370 0.83430 1.00000
  Tb3 Tb 0.83370 0.16630 0.16570 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.16569 0.83431 0.33166 1.00000
  Ce2 Ce 0.83431 0.16569 0.66834 1.00000
  As1 As 0.66652 0.33348 0.08156 1.00000
  As2 As 0.33376 0.66624 0.41505 1.00000
  As3 As 0.33348 0.66652 0.91844 1.00000
  As4 As 0.00055 0.99945 0.75016 1.00000
  As5 As 0.99945 0.00055 0.24984 1.00000
  As6 As 0.66624 0.33376 0.58495 1.00000
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