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Tm3Te2P

Alexandria ALEX

Alex-ID: agm005691052 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Te2P
Alex-ID
agm005691052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.90
ų
Cell a
7.2024
Å
Cell b
7.3617
Å
Cell c
7.1895
Å
α angle
80.60
°
β angle
59.94
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Te2P
Tm
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.4043
eV/atom
Corrected total energy
-67.0668
eV
Raw total energy
-67.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.0359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TmTe Tm2TeP

Computed at

2023-08-24 08:59:02.926507

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: agm005691052).

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 agm005691052
data_agm005691052
_cell_length_a     7.20239
_cell_length_b     7.36173
_cell_length_c     7.18947
_cell_angle_alpha  80.60131
_cell_angle_beta   59.94058
_cell_angle_gamma  70.97253
_cell_volume       311.90455
_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
  Tm1 Tm 0.56629 0.21694 0.36004 1.00000
  Tm2 Tm 0.70949 0.78943 0.00000 1.00000
  Tm3 Tm 0.43371 0.78306 0.63996 1.00000
  Tm4 Tm 0.07368 0.78306 0.36004 1.00000
  Tm5 Tm 0.92632 0.21694 0.63996 1.00000
  Tm6 Tm 0.29051 0.21057 1.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84212 0.50000 0.31576 1.00000
  Te4 Te 0.15788 0.50000 0.68424 1.00000
  P1 P 0.33167 1.00000 0.33666 1.00000
  P2 P 0.66833 0.00000 0.66334 1.00000
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