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FeTcOs

Alexandria ALEX

Alex-ID: agm002065136 · Space group: C2/m (#12)

Basic Information

Formula
FeTcOs
Alex-ID
agm002065136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.53
ų
Cell a
4.6501
Å
Cell b
7.9597
Å
Cell c
4.6408
Å
α angle
90.00
°
β angle
108.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTcOs
Os
4.00 · 33.3%
Tc
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.0919
eV/atom
Corrected total energy
-119.1307
eV
Raw total energy
-119.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.0725
Total magnetisation
8.0201
μB

Additional Information

Prototype ID

ABC_2714_spg12

Decomposition

TcOs Fe

Computed at

2021-11-10 15:07:36

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: agm002065136).

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 agm002065136
data_agm002065136
_cell_length_a     4.65010
_cell_length_b     7.95966
_cell_length_c     4.64082
_cell_angle_alpha  90.00000
_cell_angle_beta   108.87987
_cell_angle_gamma  90.00000
_cell_volume       162.53021
_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
  Os1 Os 0.50000 0.83586 0.50000 1.00000
  Os2 Os 0.50000 0.16414 0.50000 1.00000
  Os3 Os 0.50000 0.33586 0.00000 1.00000
  Os4 Os 0.50000 0.66414 0.00000 1.00000
  Tc1 Tc 0.00000 0.83347 0.00000 1.00000
  Tc2 Tc 0.00000 0.16653 0.00000 1.00000
  Tc3 Tc 0.00000 0.33347 0.50000 1.00000
  Tc4 Tc 0.00000 0.66653 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
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