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Ta2Co(PdSe3)2

Alexandria ALEX

Alex-ID: agm004584752 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Co(PdSe3)2
Alex-ID
agm004584752
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.56
ų
Cell a
6.3138
Å
Cell b
6.3138
Å
Cell c
9.2884
Å
α angle
110.53
°
β angle
110.53
°
γ angle
122.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Co(PdSe3)2
Ta
2.00 · 18.2%
Co
1.00 · 9.1%
Pd
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.4208
eV/atom
Corrected total energy
-66.7875
eV
Raw total energy
-66.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0756
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

Ta4Co2PdSe12 Co9Se8 Ta2Pd3Se8 TaPd8

Computed at

2022-06-23 13:31:14.936133

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: agm004584752).

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 agm004584752
data_agm004584752
_cell_length_a     6.31376
_cell_length_b     6.31376
_cell_length_c     9.28840
_cell_angle_alpha  110.53492
_cell_angle_beta   110.53492
_cell_angle_gamma  122.67724
_cell_volume       212.55616
_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
  Ta1 Ta 0.36652 0.63348 0.50000 1.00000
  Ta2 Ta 0.63348 0.36652 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.84986 0.15014 0.00000 1.00000
  Pd2 Pd 0.15014 0.84986 0.00000 1.00000
  Se1 Se 0.00553 0.00553 0.77738 1.00000
  Se2 Se 0.21984 0.54970 0.71916 1.00000
  Se3 Se 0.99447 0.99447 0.22262 1.00000
  Se4 Se 0.54970 0.21984 0.71916 1.00000
  Se5 Se 0.78016 0.45030 0.28084 1.00000
  Se6 Se 0.45030 0.78016 0.28084 1.00000
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