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Tb3Te2P

Alexandria ALEX

Alex-ID: agm003418447 · Space group: C2/c (#15)

Basic Information

Formula
Tb3Te2P
Alex-ID
agm003418447
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.72
ų
Cell a
7.2753
Å
Cell b
7.3954
Å
Cell c
7.3954
Å
α angle
118.68
°
β angle
99.88
°
γ angle
99.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Te2P
Tb
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-1.4567
eV/atom
Corrected total energy
-68.6613
eV
Raw total energy
-68.6613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.3287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Tb6Te5P Tb2TeP

Computed at

2022-02-13 23:20:05.066407

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: agm003418447).

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 agm003418447
data_agm003418447
_cell_length_a     7.27528
_cell_length_b     7.39542
_cell_length_c     7.39542
_cell_angle_alpha  118.68482
_cell_angle_beta   99.87876
_cell_angle_gamma  99.87876
_cell_volume       328.71692
_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 0.00645 0.22379 0.36567 1.00000
  Tb2 Tb 0.50645 0.36567 0.22379 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.99355 0.77621 0.63433 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.49355 0.63433 0.77621 1.00000
  Te1 Te 0.25000 0.92075 0.07925 1.00000
  Te2 Te 0.25000 0.23839 0.76161 1.00000
  Te3 Te 0.75000 0.07925 0.92075 1.00000
  Te4 Te 0.75000 0.76161 0.23839 1.00000
  P1 P 0.25000 0.59046 0.40954 1.00000
  P2 P 0.75000 0.40954 0.59046 1.00000
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