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Tc4As5

Alexandria ALEX

Alex-ID: agm005525751 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tc4As5
Alex-ID
agm005525751
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
282.60
ų
Cell a
7.5586
Å
Cell b
7.5586
Å
Cell c
5.7115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4As5
As
10.00 · 55.6%
Tc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.4893
eV/atom
Formation energy
0.2275
eV/atom
Corrected total energy
-125.3291
eV
Raw total energy
-125.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3897
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Tc2As3 Tc

Computed at

2023-08-02 06:02:56

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: agm005525751).

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 agm005525751
data_agm005525751
_cell_length_a     7.55861
_cell_length_b     7.55861
_cell_length_c     5.71154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.59707
_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 0.00000 0.71746 0.25000 1.00000
  As2 As 0.28254 0.28254 0.25000 1.00000
  As3 As 0.71746 0.00000 0.25000 1.00000
  As4 As 0.00000 0.28254 0.75000 1.00000
  As5 As 0.71746 0.71746 0.75000 1.00000
  As6 As 0.28254 0.00000 0.75000 1.00000
  As7 As 0.66667 0.33333 0.00000 1.00000
  As8 As 0.33333 0.66667 0.50000 1.00000
  As9 As 0.33333 0.66667 0.00000 1.00000
  As10 As 0.66667 0.33333 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.38464 0.25000 1.00000
  Tc4 Tc 0.61536 0.61536 0.25000 1.00000
  Tc5 Tc 0.38464 0.00000 0.25000 1.00000
  Tc6 Tc 0.00000 0.61536 0.75000 1.00000
  Tc7 Tc 0.38464 0.38464 0.75000 1.00000
  Tc8 Tc 0.61536 0.00000 0.75000 1.00000
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