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Cu4TcMo

Alexandria ALEX

Alex-ID: agm005457632 · Space group: F-43m (#216)

Basic Information

Formula
Cu4TcMo
Alex-ID
agm005457632
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
76.44
ų
Cell a
4.7638
Å
Cell b
4.7638
Å
Cell c
4.7638
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4TcMo
Cu
4.00 · 66.7%
Tc
1.00 · 16.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.2149
eV/atom
Corrected total energy
-36.5478
eV
Raw total energy
-36.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cu Tc Mo

Computed at

2023-03-20 17:06:20.713437

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: agm005457632).

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 agm005457632
data_agm005457632
_cell_length_a     4.76377
_cell_length_b     4.76377
_cell_length_c     4.76377
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       76.44309
_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
  Cu1 Cu 0.62509 0.62509 0.12472 1.00000
  Cu2 Cu 0.62509 0.12472 0.62509 1.00000
  Cu3 Cu 0.62509 0.62509 0.62509 1.00000
  Cu4 Cu 0.12472 0.62509 0.62509 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.25000 0.25000 0.25000 1.00000
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