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ReTcMo14

Alexandria ALEX

Alex-ID: agm005781007 · Space group: Cmmm (#65)

Basic Information

Formula
ReTcMo14
Alex-ID
agm005781007
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.63
ų
Cell a
5.4602
Å
Cell b
5.4602
Å
Cell c
8.9497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcMo14
Re
1.00 · 6.3%
Tc
1.00 · 6.3%
Mo
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-174.2099
eV
Raw total energy
-174.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
13.8310
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_32_spg38

Decomposition

Mo Tc ReMo3

Computed at

2023-07-18 23:50:45.038873

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: agm005781007).

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 agm005781007
data_agm005781007
_cell_length_a     5.46018
_cell_length_b     5.46018
_cell_length_c     8.94971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.42731
_cell_volume       251.63093
_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
  Re1 Re 0.12503 0.87497 0.50000 1.00000
  Tc1 Tc 0.62494 0.37506 0.50000 1.00000
  Mo1 Mo 0.12497 0.87503 0.00000 1.00000
  Mo2 Mo 0.62500 0.37500 0.00000 1.00000
  Mo3 Mo 0.12502 0.37500 0.50000 1.00000
  Mo4 Mo 0.12498 0.37503 0.00000 1.00000
  Mo5 Mo 0.62500 0.87498 0.50000 1.00000
  Mo6 Mo 0.62497 0.87502 0.00000 1.00000
  Mo7 Mo 0.37471 0.12468 0.75043 1.00000
  Mo8 Mo 0.37471 0.12468 0.24957 1.00000
  Mo9 Mo 0.87532 0.62529 0.75043 1.00000
  Mo10 Mo 0.87532 0.62529 0.24957 1.00000
  Mo11 Mo 0.37521 0.62479 0.74777 1.00000
  Mo12 Mo 0.37521 0.62479 0.25223 1.00000
  Mo13 Mo 0.87480 0.12520 0.74767 1.00000
  Mo14 Mo 0.87480 0.12520 0.25233 1.00000
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