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CrTcTe4

Alexandria ALEX

Alex-ID: agm098839742 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CrTcTe4
Alex-ID
agm098839742
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.80
ų
Cell a
6.2498
Å
Cell b
3.4912
Å
Cell c
7.8060
Å
α angle
90.00
°
β angle
85.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTcTe4
Cr
1.00 · 16.7%
Tc
1.00 · 16.7%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.1712
eV/atom
Corrected total energy
-33.5832
eV
Raw total energy
-33.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1410
eV
DOS at Fermi level
1.7629
Total magnetisation
1.2064
μB

Additional Information

Prototype ID

ABC4_1146_spg10

Decomposition

Cr5Te8 Tc2Te5 TcTe2

Computed at

2025-04-13 21:54:02

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: agm098839742).

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 agm098839742
data_agm098839742
_cell_length_a     6.24985
_cell_length_b     3.49116
_cell_length_c     7.80596
_cell_angle_alpha  90.00000
_cell_angle_beta   85.53613
_cell_angle_gamma  90.00000
_cell_volume       169.80323
_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
  Cr1 Cr 0.56042 0.50000 0.00921 1.00000
  Tc1 Tc 0.93982 0.00000 0.99040 1.00000
  Te1 Te 0.84465 0.50000 0.74830 1.00000
  Te2 Te 0.16770 0.50000 0.18558 1.00000
  Te3 Te 0.34648 0.00000 0.81757 1.00000
  Te4 Te 0.64093 0.00000 0.24895 1.00000
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