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Tb6Te3AsP2

Alexandria ALEX

Alex-ID: agm045129277 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Te3AsP2
Alex-ID
agm045129277
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.14
ų
Cell a
7.2061
Å
Cell b
7.2061
Å
Cell c
7.4914
Å
α angle
80.75
°
β angle
80.75
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Te3AsP2
Tb
6.00 · 50.0%
Te
3.00 · 25.0%
As
1.00 · 8.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.5461
eV/atom
Corrected total energy
-71.2420
eV
Raw total energy
-71.2420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb2TeAs Tb2TeP

Computed at

2024-11-13 09:52:21.131725

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: agm045129277).

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 agm045129277
data_agm045129277
_cell_length_a     7.20610
_cell_length_b     7.20610
_cell_length_c     7.49138
_cell_angle_alpha  80.75422
_cell_angle_beta   80.75422
_cell_angle_gamma  119.96961
_cell_volume       319.14070
_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 0.58902 0.92874 0.21326 1.00000
  Tb2 Tb 0.73089 0.73089 0.78804 1.00000
  Tb3 Tb 0.41098 0.07126 0.78674 1.00000
  Tb4 Tb 0.92874 0.58902 0.21326 1.00000
  Tb5 Tb 0.26911 0.26911 0.21196 1.00000
  Tb6 Tb 0.07126 0.41098 0.78674 1.00000
  Te1 Te 0.83531 0.16469 0.50000 1.00000
  Te2 Te 0.16469 0.83531 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66695 0.33305 0.00000 1.00000
  P2 P 0.33305 0.66695 0.00000 1.00000
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