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Tm4Te3As

Alexandria ALEX

Alex-ID: agm002199062 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm4Te3As
Alex-ID
agm002199062
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.12
ų
Cell a
5.9874
Å
Cell b
5.9874
Å
Cell c
7.3896
Å
α angle
66.10
°
β angle
66.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Te3As
As
1.00 · 12.5%
Tm
4.00 · 50.0%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.2697
eV/atom
Corrected total energy
-42.1184
eV
Raw total energy
-42.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

TmTe Tm2TeAs

Computed at

2018-07-01 04:56:16

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: agm002199062).

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 agm002199062
data_agm002199062
_cell_length_a     5.98743
_cell_length_b     5.98743
_cell_length_c     7.38960
_cell_angle_alpha  66.10131
_cell_angle_beta   66.10131
_cell_angle_gamma  89.99960
_cell_volume       217.12412
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.97720 0.47720 0.04559 1.00000
  Tm2 Tm 0.52280 0.02280 0.95441 1.00000
  Tm3 Tm 0.75000 0.75000 0.50000 1.00000
  Tm4 Tm 0.25000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 1.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
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