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Be3Tc2H9

Alexandria ALEX

Alex-ID: agm006199129 · Space group: P1 (#1)

Basic Information

Formula
Be3Tc2H9
Alex-ID
agm006199129
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.37
ų
Cell a
4.4347
Å
Cell b
4.5985
Å
Cell c
5.0365
Å
α angle
97.66
°
β angle
92.13
°
γ angle
108.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Tc2H9
Tc
2.00 · 14.3%
Be
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-62.1183
eV
Raw total energy
-62.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Be2Tc BeH4 Tc4H3

Computed at

2024-02-01 17:29:00

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: agm006199129).

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 agm006199129
data_agm006199129
_cell_length_a     4.43466
_cell_length_b     4.59849
_cell_length_c     5.03645
_cell_angle_alpha  97.66070
_cell_angle_beta   92.12903
_cell_angle_gamma  108.18542
_cell_volume       96.36734
_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 0.29960 0.67425 0.84787 1.00000
  Tc2 Tc 0.73085 0.35223 0.12936 1.00000
  Be1 Be 0.22123 0.51946 0.38702 1.00000
  Be2 Be 0.86275 0.86697 0.01152 1.00000
  Be3 Be 0.74291 0.52701 0.63372 1.00000
  H1 H 0.93560 0.70864 0.29794 1.00000
  H2 H 0.97734 0.16160 0.23821 1.00000
  H3 H 0.37447 0.03233 0.08549 1.00000
  H4 H 0.05689 0.86458 0.73109 1.00000
  H5 H 0.48337 0.83948 0.59008 1.00000
  H6 H 0.60314 0.22846 0.41895 1.00000
  H7 H 0.30638 0.34946 0.65107 1.00000
  H8 H 0.96211 0.32522 0.83052 1.00000
  H9 H 0.44335 0.55031 0.14716 1.00000
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