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BeTcOs

Alexandria ALEX

Alex-ID: agm005693810 · Space group: Fddd (#70)

Basic Information

Formula
BeTcOs
Alex-ID
agm005693810
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
144.06
ų
Cell a
4.6224
Å
Cell b
4.5826
Å
Cell c
8.2079
Å
α angle
81.84
°
β angle
73.65
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTcOs
Be
4.00 · 33.3%
Tc
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-104.1082
eV
Raw total energy
-104.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
6.7695
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_9614_spg70

Decomposition

TcOs3 Be2Tc BeTc2

Computed at

2023-06-17 00:52:44.618128

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: agm005693810).

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 agm005693810
data_agm005693810
_cell_length_a     4.62242
_cell_length_b     4.58259
_cell_length_c     8.20793
_cell_angle_alpha  81.83554
_cell_angle_beta   73.64533
_cell_angle_gamma  59.71207
_cell_volume       144.05853
_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
  Be1 Be 0.62630 0.50000 0.74740 1.00000
  Be2 Be 0.87370 0.50000 0.25260 1.00000
  Be3 Be 0.12370 0.00000 0.75260 1.00000
  Be4 Be 0.87630 0.00000 0.24740 1.00000
  Tc1 Tc 0.17020 0.50000 0.65961 1.00000
  Tc2 Tc 0.32980 0.50000 0.34039 1.00000
  Tc3 Tc 0.57980 0.00000 0.84039 1.00000
  Tc4 Tc 0.42020 0.00000 0.15961 1.00000
  Os1 Os 0.57758 0.84485 0.50000 1.00000
  Os2 Os 0.92242 0.15515 0.50000 1.00000
  Os3 Os 0.17242 0.65515 0.00000 1.00000
  Os4 Os 0.82758 0.34485 0.00000 1.00000
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