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TbCe2In

Alexandria ALEX

Alex-ID: agm005651469 · Space group: Cmcm (#63)

Basic Information

Formula
TbCe2In
Alex-ID
agm005651469
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.98
ų
Cell a
5.2642
Å
Cell b
6.6024
Å
Cell c
7.1410
Å
α angle
117.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2In
Tb
2.00 · 25.0%
Ce
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-40.4294
eV
Raw total energy
-40.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.5287
Total magnetisation
1.2215
μB

Additional Information

Prototype ID

ABC2_2177_spg12

Decomposition

TbCe2In

Computed at

2023-07-12 04:34:53.962270

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: agm005651469).

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 agm005651469
data_agm005651469
_cell_length_a     5.26422
_cell_length_b     6.60242
_cell_length_c     7.14097
_cell_angle_alpha  117.58441
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.98295
_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 0.25000 0.31463 0.62989 1.00000
  Tb2 Tb 0.75000 0.68537 0.37011 1.00000
  Ce1 Ce 0.25000 0.27780 0.11400 1.00000
  Ce2 Ce 0.75000 0.72220 0.88600 1.00000
  Ce3 Ce 0.75000 0.16404 0.88646 1.00000
  Ce4 Ce 0.25000 0.83595 0.11354 1.00000
  In1 In 0.75000 0.17975 0.35923 1.00000
  In2 In 0.25000 0.82025 0.64077 1.00000
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