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TbCe4As5

Alexandria ALEX

Alex-ID: agm060143391 · Space group: Immm (#71)

Basic Information

Formula
TbCe4As5
Alex-ID
agm060143391
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.46
ų
Cell a
11.1195
Å
Cell b
11.1195
Å
Cell c
11.1195
Å
α angle
158.22
°
β angle
148.99
°
γ angle
38.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe4As5
Tb
1.00 · 10.0%
Ce
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.4457
eV/atom
Corrected total energy
-66.0723
eV
Raw total energy
-66.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
20.3010
Total magnetisation
2.8805
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

Tb2CeAs3 CeAs

Computed at

2024-12-02 21:12:42

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: agm060143391).

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 agm060143391
data_agm060143391
_cell_length_a     11.11949
_cell_length_b     11.11949
_cell_length_c     11.11949
_cell_angle_alpha  158.21926
_cell_angle_beta   148.98772
_cell_angle_gamma  38.21754
_cell_volume       262.46347
_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 0.00000 0.50000 1.00000
  Ce1 Ce 0.90062 0.40062 0.50000 1.00000
  Ce2 Ce 0.30104 0.80104 0.50000 1.00000
  Ce3 Ce 0.69896 0.19896 0.50000 1.00000
  Ce4 Ce 0.09938 0.59938 0.50000 1.00000
  As1 As 0.59874 0.59874 0.00000 1.00000
  As2 As 0.80006 0.80006 0.00000 1.00000
  As3 As 0.19994 0.19994 0.00000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  As5 As 0.40126 0.40126 0.00000 1.00000
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