Navigation

HEAS Data Platform · Materials Science Database

ReTcOs

Alexandria ALEX

Alex-ID: agm005609919 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ReTcOs
Alex-ID
agm005609919
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.88
ų
Cell a
3.8908
Å
Cell b
3.8850
Å
Cell c
6.1283
Å
α angle
71.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcOs
Re
2.00 · 33.3%
Tc
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-67.7561
eV
Raw total energy
-67.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.9522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Tc2Os Re5Os3 Re5Os2

Computed at

2023-06-19 13:11:46.677417

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: agm005609919).

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 agm005609919
data_agm005609919
_cell_length_a     3.89081
_cell_length_b     3.88504
_cell_length_c     6.12832
_cell_angle_alpha  71.56708
_cell_angle_beta   89.99980
_cell_angle_gamma  89.99933
_cell_volume       87.88284
_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 0.14312 0.17520 0.81481 1.00000
  Re2 Re 0.64311 0.67520 0.81482 1.00000
  Tc1 Tc 0.14310 0.50871 0.14881 1.00000
  Tc2 Tc 0.14310 0.84167 0.48087 1.00000
  Os1 Os 0.64308 0.00684 0.15071 1.00000
  Os2 Os 0.64307 0.34359 0.47894 1.00000
Get direct link