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Tb3Y(ThAs3)2

Alexandria ALEX

Alex-ID: agm004601969 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y(ThAs3)2
Alex-ID
agm004601969
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.46
ų
Cell a
4.1872
Å
Cell b
8.3406
Å
Cell c
9.3384
Å
α angle
102.84
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y(ThAs3)2
Tb
3.00 · 25.0%
Y
1.00 · 8.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.5052
eV/atom
Corrected total energy
-81.1647
eV
Raw total energy
-81.1647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.9961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbTh4As5 Y3ThAs4 Tb3ThAs4

Computed at

2022-06-26 10:02:49.246810

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: agm004601969).

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 agm004601969
data_agm004601969
_cell_length_a     4.18720
_cell_length_b     8.34059
_cell_length_c     9.33840
_cell_angle_alpha  102.83771
_cell_angle_beta   102.95542
_cell_angle_gamma  90.00000
_cell_volume       309.45940
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.83382 0.16580 0.66764 1.00000
  Tb3 Tb 0.16618 0.83420 0.33236 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.83518 0.66977 0.67035 1.00000
  Th2 Th 0.16482 0.33023 0.32965 1.00000
  As1 As 0.33373 0.92146 0.66746 1.00000
  As2 As 0.66565 0.58663 0.33131 1.00000
  As3 As 0.66627 0.07854 0.33254 1.00000
  As4 As 0.99832 0.24882 0.99663 1.00000
  As5 As 0.00168 0.75118 0.00337 1.00000
  As6 As 0.33435 0.41337 0.66869 1.00000
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