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Tm3Te2As

Alexandria ALEX

Alex-ID: agm035877526 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Te2As
Alex-ID
agm035877526
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.04
ų
Cell a
9.4974
Å
Cell b
9.4974
Å
Cell c
8.5092
Å
α angle
76.48
°
β angle
103.52
°
γ angle
154.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Te2As
Tm
6.00 · 50.0%
Te
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.3523
eV/atom
Corrected total energy
-64.9229
eV
Raw total energy
-64.9229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1826
eV
DOS at Fermi level
3.2342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

TmTe Tm2TeAs

Computed at

2025-03-02 06:47:13

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: agm035877526).

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 agm035877526
data_agm035877526
_cell_length_a     9.49743
_cell_length_b     9.49743
_cell_length_c     8.50916
_cell_angle_alpha  76.48123
_cell_angle_beta   103.51877
_cell_angle_gamma  154.48003
_cell_volume       321.03540
_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 0.67221 0.32779 0.61850 1.00000
  Tm2 Tm 0.32418 0.67582 0.93376 1.00000
  Tm3 Tm 0.32779 0.67221 0.38150 1.00000
  Tm4 Tm 0.98490 0.01510 0.24102 1.00000
  Tm5 Tm 0.01510 0.98490 0.75898 1.00000
  Tm6 Tm 0.67582 0.32418 0.06624 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.16049 0.83951 0.33475 1.00000
  Te4 Te 0.83951 0.16049 0.66525 1.00000
  As1 As 0.16862 0.83138 0.83702 1.00000
  As2 As 0.83138 0.16862 0.16298 1.00000
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