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TcMoOs

Alexandria ALEX

Alex-ID: agm005609872 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TcMoOs
Alex-ID
agm005609872
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.61
ų
Cell a
3.8904
Å
Cell b
3.9030
Å
Cell c
6.2153
Å
α angle
71.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcMoOs
Tc
2.00 · 33.3%
Mo
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
0.0623
eV/atom
Corrected total energy
-64.4797
eV
Raw total energy
-64.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.8696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Mo TcOs

Computed at

2023-06-17 21:07:22.599714

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: agm005609872).

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 agm005609872
data_agm005609872
_cell_length_a     3.89039
_cell_length_b     3.90302
_cell_length_c     6.21527
_cell_angle_alpha  71.71804
_cell_angle_beta   89.99967
_cell_angle_gamma  90.00033
_cell_volume       89.61076
_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
  Tc1 Tc 0.14310 0.17520 0.81483 1.00000
  Tc2 Tc 0.64310 0.67520 0.81483 1.00000
  Mo1 Mo 0.14309 0.51317 0.13882 1.00000
  Mo2 Mo 0.14311 0.83723 0.49083 1.00000
  Os1 Os 0.64309 0.00914 0.14690 1.00000
  Os2 Os 0.64311 0.34126 0.48275 1.00000
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