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TbAsOs

Alexandria ALEX

Alex-ID: agm002199040 · Space group: Pnma (#62)

Basic Information

Formula
TbAsOs
Alex-ID
agm002199040
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
224.36
ų
Cell a
4.2656
Å
Cell b
7.7322
Å
Cell c
6.8025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAsOs
Tb
4.00 · 33.3%
As
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3916
eV/atom
Formation energy
-0.6355
eV/atom
Corrected total energy
-89.6723
eV
Raw total energy
-89.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1374
eV
DOS at Fermi level
3.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

TbAs Os

Computed at

2023-03-24 06:50:23.031103

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: agm002199040).

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 agm002199040
data_agm002199040
_cell_length_a     4.26559
_cell_length_b     7.73218
_cell_length_c     6.80247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.36133
_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 0.81436 0.48840 1.00000
  Tb2 Tb 0.75000 0.18564 0.51160 1.00000
  Tb3 Tb 0.75000 0.31436 0.01160 1.00000
  Tb4 Tb 0.25000 0.68564 0.98840 1.00000
  As1 As 0.25000 0.38220 0.71154 1.00000
  As2 As 0.75000 0.61780 0.28846 1.00000
  As3 As 0.75000 0.88220 0.78846 1.00000
  As4 As 0.25000 0.11780 0.21154 1.00000
  Os1 Os 0.25000 0.44028 0.34623 1.00000
  Os2 Os 0.75000 0.55972 0.65377 1.00000
  Os3 Os 0.75000 0.94028 0.15377 1.00000
  Os4 Os 0.25000 0.05972 0.84623 1.00000
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