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TbY3(ThAs3)2

Alexandria ALEX

Alex-ID: agm004601966 · Space group: C2/m (#12)

Basic Information

Formula
TbY3(ThAs3)2
Alex-ID
agm004601966
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.38
ų
Cell a
4.1832
Å
Cell b
8.3293
Å
Cell c
9.3245
Å
α angle
102.76
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3(ThAs3)2
Tb
1.00 · 8.3%
Y
3.00 · 25.0%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5103
eV/atom
Corrected total energy
-84.8866
eV
Raw total energy
-84.8866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.0150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbTh4As5 Y3ThAs4 Tb3ThAs4

Computed at

2022-06-26 09:52:58.511543

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: agm004601966).

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 agm004601966
data_agm004601966
_cell_length_a     4.18318
_cell_length_b     8.32928
_cell_length_c     9.32453
_cell_angle_alpha  102.75628
_cell_angle_beta   102.96233
_cell_angle_gamma  90.00000
_cell_volume       308.37983
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83385 0.16596 0.66771 1.00000
  Y3 Y 0.16615 0.83404 0.33229 1.00000
  Th1 Th 0.83511 0.66979 0.67022 1.00000
  Th2 Th 0.16489 0.33021 0.32978 1.00000
  As1 As 0.33339 0.92183 0.66678 1.00000
  As2 As 0.66550 0.58694 0.33100 1.00000
  As3 As 0.66661 0.07817 0.33322 1.00000
  As4 As 0.99824 0.24954 0.99648 1.00000
  As5 As 0.00176 0.75046 0.00352 1.00000
  As6 As 0.33450 0.41306 0.66900 1.00000
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