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TbAgAs

Alexandria ALEX

Alex-ID: agm002198515 · Space group: P-62m (#189)

Basic Information

Formula
TbAgAs
Alex-ID
agm002198515
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
191.43
ų
Cell a
4.1731
Å
Cell b
7.2780
Å
Cell c
7.2780
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAgAs
As
3.00 · 33.3%
Tb
3.00 · 33.3%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
-0.7129
eV/atom
Corrected total energy
-42.8156
eV
Raw total energy
-42.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Ag TbAs

Computed at

2018-07-06 07:24:36

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: agm002198515).

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 agm002198515
data_agm002198515
_cell_length_a     4.17312
_cell_length_b     7.27803
_cell_length_c     7.27803
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.43395
_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
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.66667 0.33333 1.00000
  As3 As 0.00000 0.33333 0.66667 1.00000
  Tb1 Tb 0.50000 0.00000 0.59547 1.00000
  Tb2 Tb 0.50000 0.59547 0.00000 1.00000
  Tb3 Tb 0.50000 0.40453 0.40453 1.00000
  Ag1 Ag 0.00000 0.00000 0.25220 1.00000
  Ag2 Ag 0.00000 0.25220 0.00000 1.00000
  Ag3 Ag 0.00000 0.74780 0.74780 1.00000
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