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Fe(Te3Pd)2

Alexandria ALEX

Alex-ID: agm005690147 · Space group: C2/m (#12)

Basic Information

Formula
Fe(Te3Pd)2
Alex-ID
agm005690147
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.44
ų
Cell a
3.9712
Å
Cell b
6.7180
Å
Cell c
14.9971
Å
α angle
140.98
°
β angle
90.01
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Te3Pd)2
Fe
1.00 · 11.1%
Te
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-39.7834
eV
Raw total energy
-39.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.5597
Total magnetisation
0.7597
μB

Additional Information

Prototype ID

AB2C6_288_spg12

Decomposition

Te2Pd FeTe2

Computed at

2023-07-07 04:19:09.997575

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: agm005690147).

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 agm005690147
data_agm005690147
_cell_length_a     3.97124
_cell_length_b     6.71799
_cell_length_c     14.99707
_cell_angle_alpha  140.97614
_cell_angle_beta   90.00636
_cell_angle_gamma  107.18594
_cell_volume       222.44254
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.93373 0.86751 0.62146 1.00000
  Te2 Te 0.60295 0.20585 0.96727 1.00000
  Te3 Te 0.39705 0.79415 0.03273 1.00000
  Te4 Te 0.71326 0.42648 0.68363 1.00000
  Te5 Te 0.28674 0.57352 0.31637 1.00000
  Te6 Te 0.06627 0.13249 0.37854 1.00000
  Pd1 Pd 0.66438 0.32880 0.82995 1.00000
  Pd2 Pd 0.33562 0.67120 0.17005 1.00000
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