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Tb3TeP2

Alexandria ALEX

Alex-ID: agm032309745 · Space group: Immm (#71)

Basic Information

Formula
Tb3TeP2
Alex-ID
agm032309745
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.20
ų
Cell a
7.2128
Å
Cell b
7.2128
Å
Cell c
7.2128
Å
α angle
147.00
°
β angle
131.72
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TeP2
Tb
3.00 · 50.0%
Te
1.00 · 16.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-1.5481
eV/atom
Corrected total energy
-37.1470
eV
Raw total energy
-37.1470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_480_spg12

Decomposition

Tb3TeP2

Computed at

2025-04-14 05:40:08

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: agm032309745).

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 agm032309745
data_agm032309745
_cell_length_a     7.21277
_cell_length_b     7.21277
_cell_length_c     7.21277
_cell_angle_alpha  146.99771
_cell_angle_beta   131.71979
_cell_angle_gamma  59.72592
_cell_volume       151.20198
_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 0.31337 0.81337 0.50000 1.00000
  Tb2 Tb 0.68663 0.18663 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  P1 P 0.83769 0.83769 0.00000 1.00000
  P2 P 0.16231 0.16231 0.00000 1.00000
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