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Tm3Te2P

Alexandria ALEX

Alex-ID: agm038522015 · Space group: Immm (#71)

Basic Information

Formula
Tm3Te2P
Alex-ID
agm038522015
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.19
ų
Cell a
7.4162
Å
Cell b
7.4162
Å
Cell c
7.4162
Å
α angle
147.92
°
β angle
133.40
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Te2P
Tm
3.00 · 50.0%
Te
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.3773
eV/atom
Corrected total energy
-33.3713
eV
Raw total energy
-33.3713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
2.3260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

TmTe Tm2TeP

Computed at

2025-04-13 17:12:09

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: agm038522015).

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 agm038522015
data_agm038522015
_cell_length_a     7.41624
_cell_length_b     7.41624
_cell_length_c     7.41624
_cell_angle_alpha  147.92078
_cell_angle_beta   133.39977
_cell_angle_gamma  57.69683
_cell_volume       156.18807
_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 0.86355 0.36355 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.13645 0.63645 0.50000 1.00000
  Te1 Te 0.67622 0.67622 0.00000 1.00000
  Te2 Te 0.32378 0.32378 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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