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CoTc3Mo5

Alexandria ALEX

Alex-ID: agm072201691 · Space group: Fmm2 (#42)

Basic Information

Formula
CoTc3Mo5
Alex-ID
agm072201691
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
135.29
ų
Cell a
8.0598
Å
Cell b
6.9514
Å
Cell c
5.1406
Å
α angle
82.13
°
β angle
58.69
°
γ angle
39.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTc3Mo5
Co
1.00 · 11.1%
Tc
3.00 · 33.3%
Mo
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
0.1222
eV/atom
Corrected total energy
-91.2777
eV
Raw total energy
-91.2777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.2566
Total magnetisation
2.3165
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

CoTc3 Mo

Computed at

2024-09-24 02:59:25.285978

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: agm072201691).

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 agm072201691
data_agm072201691
_cell_length_a     8.05983
_cell_length_b     6.95140
_cell_length_c     5.14056
_cell_angle_alpha  82.12952
_cell_angle_beta   58.68807
_cell_angle_gamma  39.18241
_cell_volume       135.28796
_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
  Co1 Co 0.13010 0.13010 0.86990 1.00000
  Tc1 Tc 0.14021 0.46474 0.53526 1.00000
  Tc2 Tc 0.46474 0.14021 0.85979 1.00000
  Tc3 Tc 0.79821 0.79821 0.20179 1.00000
  Mo1 Mo 0.47207 0.47207 0.52793 1.00000
  Mo2 Mo 0.46790 0.80868 0.19132 1.00000
  Mo3 Mo 0.13426 0.79905 0.20095 1.00000
  Mo4 Mo 0.80868 0.46790 0.53210 1.00000
  Mo5 Mo 0.79905 0.13426 0.86574 1.00000
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