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Zr2TcSe4

Alexandria ALEX

Alex-ID: agm096601396 · Space group: P2/m (#10)

Basic Information

Formula
Zr2TcSe4
Alex-ID
agm096601396
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
148.84
ų
Cell a
5.8580
Å
Cell b
3.9145
Å
Cell c
6.4908
Å
α angle
90.00
°
β angle
90.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TcSe4
Zr
2.00 · 28.6%
Tc
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-0.9376
eV/atom
Corrected total energy
-47.9878
eV
Raw total energy
-47.9878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

ZrSe2 Tc

Computed at

2025-04-11 12:28:40

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: agm096601396).

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 agm096601396
data_agm096601396
_cell_length_a     5.85801
_cell_length_b     3.91449
_cell_length_c     6.49076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.11580
_cell_angle_gamma  90.00000
_cell_volume       148.84041
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.78688 0.50000 0.66957 1.00000
  Se2 Se 0.77179 0.00000 0.15806 1.00000
  Se3 Se 0.22821 0.00000 0.84194 1.00000
  Se4 Se 0.21312 0.50000 0.33043 1.00000
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