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Tb2CeAs3

Alexandria ALEX

Alex-ID: agm005654680 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb2CeAs3
Alex-ID
agm005654680
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.06
ų
Cell a
4.1665
Å
Cell b
5.8866
Å
Cell c
7.2076
Å
α angle
114.10
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeAs3
Tb
2.00 · 33.3%
Ce
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.5046
eV/atom
Corrected total energy
-38.1745
eV
Raw total energy
-38.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.0185
Total magnetisation
0.6084
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tb2CeAs3

Computed at

2023-08-07 04:30:46.487241

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: agm005654680).

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 agm005654680
data_agm005654680
_cell_length_a     4.16648
_cell_length_b     5.88663
_cell_length_c     7.20764
_cell_angle_alpha  114.10188
_cell_angle_beta   106.80001
_cell_angle_gamma  90.00000
_cell_volume       153.06396
_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 0.66647 0.16647 0.33294 1.00000
  Tb2 Tb 0.33353 0.83353 0.66706 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  As1 As 0.33251 0.33251 0.66503 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66749 0.66749 0.33497 1.00000
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