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Tb2ThAs3

Alexandria ALEX

Alex-ID: agm005655069 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ThAs3
Alex-ID
agm005655069
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.66
ų
Cell a
4.1534
Å
Cell b
8.3096
Å
Cell c
10.1612
Å
α angle
108.08
°
β angle
90.00
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThAs3
Tb
4.00 · 33.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-1.3230
eV/atom
Corrected total energy
-77.1472
eV
Raw total energy
-77.1472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.8746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

TbTh4As5 Tb3ThAs4

Computed at

2023-08-07 04:47:02.048991

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: agm005655069).

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 agm005655069
data_agm005655069
_cell_length_a     4.15344
_cell_length_b     8.30955
_cell_length_c     10.16120
_cell_angle_alpha  108.07553
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47277
_cell_volume       321.66165
_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 0.16870 0.33741 0.33445 1.00000
  Tb2 Tb 0.83130 0.66259 0.66555 1.00000
  Tb3 Tb 0.33019 0.66038 0.16447 1.00000
  Tb4 Tb 0.66981 0.33962 0.83553 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  As1 As 0.97070 0.94140 0.19474 1.00000
  As2 As 0.02930 0.05860 0.80526 1.00000
  As3 As 0.69525 0.39049 0.14001 1.00000
  As4 As 0.30475 0.60951 0.85999 1.00000
  As5 As 0.35962 0.71923 0.47285 1.00000
  As6 As 0.64038 0.28077 0.52715 1.00000
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