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Ca2Tc2Se

Alexandria ALEX

Alex-ID: agm005406931 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Tc2Se
Alex-ID
agm005406931
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.19
ų
Cell a
5.5039
Å
Cell b
5.5039
Å
Cell c
5.5039
Å
α angle
115.84
°
β angle
115.84
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tc2Se
Ca
2.00 · 40.0%
Tc
2.00 · 40.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2636
eV/atom
Formation energy
0.4530
eV/atom
Corrected total energy
-25.9619
eV
Raw total energy
-25.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1304
Total magnetisation
0.8533
μB

Additional Information

Prototype ID

AB2C2_205_spg139

Decomposition

Ca Tc CaSe

Computed at

2023-03-17 11:07:05.008986

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: agm005406931).

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 agm005406931
data_agm005406931
_cell_length_a     5.50387
_cell_length_b     5.50387
_cell_length_c     5.50387
_cell_angle_alpha  115.84358
_cell_angle_beta   115.84358
_cell_angle_gamma  97.36377
_cell_volume       124.18824
_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
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.65224 0.65224 0.00000 1.00000
  Tc2 Tc 0.34776 0.34776 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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