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TbTh2As3

Alexandria ALEX

Alex-ID: agm005655077 · Space group: C2/m (#12)

Basic Information

Formula
TbTh2As3
Alex-ID
agm005655077
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.19
ų
Cell a
7.3112
Å
Cell b
7.2988
Å
Cell c
7.3045
Å
α angle
80.40
°
β angle
59.97
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh2As3
Tb
2.00 · 16.7%
Th
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4433
eV/atom
Corrected total energy
-84.1711
eV
Raw total energy
-84.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.5533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbTh4As5 Tb3ThAs4

Computed at

2023-08-07 04:48:56.298515

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: agm005655077).

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 agm005655077
data_agm005655077
_cell_length_a     7.31118
_cell_length_b     7.29878
_cell_length_c     7.30451
_cell_angle_alpha  80.40462
_cell_angle_beta   59.96980
_cell_angle_gamma  70.54453
_cell_volume       318.19482
_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 0.33294 1.00000 0.33412 1.00000
  Tb2 Tb 0.66706 0.00000 0.66588 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83395 0.50000 0.33210 1.00000
  Th4 Th 0.16605 0.50000 0.66790 1.00000
  As1 As 0.58094 0.24575 0.33694 1.00000
  As2 As 0.74432 0.75531 0.00000 1.00000
  As3 As 0.41906 0.75425 0.66306 1.00000
  As4 As 0.08211 0.75425 0.33694 1.00000
  As5 As 0.91789 0.24575 0.66306 1.00000
  As6 As 0.25568 0.24469 1.00000 1.00000
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