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Tc3B2H9

Alexandria ALEX

Alex-ID: agm006192292 · Space group: C2/m (#12)

Basic Information

Formula
Tc3B2H9
Alex-ID
agm006192292
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.07
ų
Cell a
4.2358
Å
Cell b
3.2559
Å
Cell c
8.1453
Å
α angle
89.98
°
β angle
60.82
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3B2H9
B
2.00 · 14.3%
Tc
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3383
eV/atom
Formation energy
0.1869
eV/atom
Corrected total energy
-70.9936
eV
Raw total energy
-70.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
2.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_502_spg2

Decomposition

BH9 Tc4H3 TcB2

Computed at

2024-02-06 13:31:30

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: agm006192292).

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 agm006192292
data_agm006192292
_cell_length_a     4.23584
_cell_length_b     3.25590
_cell_length_c     8.14533
_cell_angle_alpha  89.98337
_cell_angle_beta   60.82356
_cell_angle_gamma  112.59606
_cell_volume       88.06753
_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
  B1 B 0.39135 0.69579 0.77809 1.00000
  B2 B 0.60865 0.30421 0.22191 1.00000
  Tc1 Tc 0.13352 0.56691 0.27493 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.86648 0.43309 0.72507 1.00000
  H1 H 0.75427 0.37569 0.53415 1.00000
  H2 H 0.61416 0.30826 0.38406 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.38584 0.69174 0.61594 1.00000
  H5 H 0.05778 0.02902 0.63256 1.00000
  H6 H 0.94222 0.97098 0.36744 1.00000
  H7 H 0.24573 0.62431 0.46585 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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