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Tb6Te5P

Alexandria ALEX

Alex-ID: agm014642676 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Te5P
Alex-ID
agm014642676
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.98
ų
Cell a
7.5030
Å
Cell b
7.5030
Å
Cell c
7.4730
Å
α angle
80.46
°
β angle
99.54
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Te5P
Tb
6.00 · 50.0%
Te
5.00 · 41.7%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4241
eV/atom
Corrected total energy
-66.0011
eV
Raw total energy
-66.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Tb6Te5P

Computed at

2024-12-09 10:30:10

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: agm014642676).

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 agm014642676
data_agm014642676
_cell_length_a     7.50299
_cell_length_b     7.50299
_cell_length_c     7.47297
_cell_angle_alpha  80.46324
_cell_angle_beta   99.53676
_cell_angle_gamma  60.05630
_cell_volume       343.97602
_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 0.37099 0.92642 0.22411 1.00000
  Tb2 Tb 0.92642 0.37099 0.77589 1.00000
  Tb3 Tb 0.21771 0.78229 0.76684 1.00000
  Tb4 Tb 0.78229 0.21771 0.23316 1.00000
  Tb5 Tb 0.07358 0.62901 0.22411 1.00000
  Tb6 Tb 0.62901 0.07358 0.77589 1.00000
  Te1 Te 0.82313 0.82313 0.50000 1.00000
  Te2 Te 0.66440 0.66440 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33560 0.33560 0.00000 1.00000
  Te5 Te 0.17687 0.17687 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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