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TbCe(ErAs2)2

Alexandria ALEX

Alex-ID: agm034992341 · Space group: Imma (#74)

Basic Information

Formula
TbCe(ErAs2)2
Alex-ID
agm034992341
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
398.09
ų
Cell a
8.2556
Å
Cell b
8.2556
Å
Cell c
8.2556
Å
α angle
119.91
°
β angle
120.01
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(ErAs2)2
Tb
2.00 · 12.5%
Ce
2.00 · 12.5%
Er
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5015
eV/atom
Corrected total energy
-100.6044
eV
Raw total energy
-100.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4372
Total magnetisation
1.1131
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Tb2CeAs3 CeEr5As6 CeAs

Computed at

2025-01-14 06:55:27

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: agm034992341).

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 agm034992341
data_agm034992341
_cell_length_a     8.25564
_cell_length_b     8.25564
_cell_length_c     8.25564
_cell_angle_alpha  119.91238
_cell_angle_beta   120.01288
_cell_angle_gamma  90.06476
_cell_volume       398.09047
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24451 0.24878 0.99573 1.00000
  As2 As 0.75305 0.24878 0.50427 1.00000
  As3 As 0.24695 0.75122 0.49573 1.00000
  As4 As 0.75549 0.75122 0.00427 1.00000
  As5 As 0.75160 0.24918 0.99758 1.00000
  As6 As 0.75160 0.75401 0.50242 1.00000
  As7 As 0.24840 0.24599 0.49758 1.00000
  As8 As 0.24840 0.75082 0.00242 1.00000
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