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BeTcRuCCl

Alexandria ALEX

Alex-ID: agm002036282 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BeTcRuCCl
Alex-ID
agm002036282
Elements
5
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
132.96
ų
Cell a
2.8842
Å
Cell b
2.8661
Å
Cell c
16.0848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTcRuCCl
Ru
2.00 · 20.0%
C
2.00 · 20.0%
Tc
2.00 · 20.0%
Be
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6679
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-67.4332
eV
Raw total energy
-67.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.2053
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCDE_137_spg38

Decomposition

BeTc2 TcRu3 Be3Ru2 BeCl2 C

Computed at

2021-09-28 20:18:50

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: agm002036282).

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 agm002036282
data_agm002036282
_cell_length_a     2.88422
_cell_length_b     2.86606
_cell_length_c     16.08481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.96250
_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
  Ru1 Ru 0.00000 0.00000 0.62890 1.00000
  Ru2 Ru 0.00000 0.50000 0.12890 1.00000
  C1 C 0.00000 0.00000 0.03270 1.00000
  C2 C 0.00000 0.50000 0.53270 1.00000
  Tc1 Tc 0.50000 0.00000 0.48764 1.00000
  Tc2 Tc 0.50000 0.50000 0.98764 1.00000
  Be1 Be 0.50000 0.00000 0.21443 1.00000
  Be2 Be 0.50000 0.50000 0.71443 1.00000
  Cl1 Cl 0.50000 0.00000 0.34120 1.00000
  Cl2 Cl 0.50000 0.50000 0.84120 1.00000
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