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TbErAs2

Alexandria ALEX

Alex-ID: agm075376790 · Space group: Cm (#8)

Basic Information

Formula
TbErAs2
Alex-ID
agm075376790
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
294.70
ų
Cell a
7.1181
Å
Cell b
7.1181
Å
Cell c
8.2282
Å
α angle
73.18
°
β angle
106.82
°
γ angle
131.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErAs2
Tb
3.00 · 25.0%
Er
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5286
eV/atom
Corrected total energy
-73.8262
eV
Raw total energy
-73.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.1361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12383_spg8

Decomposition

Tb3ErAs4 TbEr3As4

Computed at

2025-01-20 10:45:33

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: agm075376790).

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 agm075376790
data_agm075376790
_cell_length_a     7.11806
_cell_length_b     7.11806
_cell_length_c     8.22825
_cell_angle_alpha  73.18481
_cell_angle_beta   106.81519
_cell_angle_gamma  131.81494
_cell_volume       294.70170
_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 0.75226 0.24774 0.67969 1.00000
  Tb2 Tb 0.75302 0.24698 0.17932 1.00000
  Tb3 Tb 0.08651 0.91349 0.34646 1.00000
  Er1 Er 0.08649 0.91351 0.84647 1.00000
  Er2 Er 0.41967 0.58033 0.01263 1.00000
  Er3 Er 0.41896 0.58104 0.51303 1.00000
  As1 As 0.25392 0.74608 0.17863 1.00000
  As2 As 0.58425 0.41575 0.34530 1.00000
  As3 As 0.58425 0.41575 0.84531 1.00000
  As4 As 0.92028 0.07972 0.51487 1.00000
  As5 As 0.92058 0.07942 0.01195 1.00000
  As6 As 0.25362 0.74638 0.68154 1.00000
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