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Be2TlH

Alexandria ALEX

Alex-ID: agm002835397 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2TlH
Alex-ID
agm002835397
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
97.15
ų
Cell a
4.3349
Å
Cell b
4.3349
Å
Cell c
6.0103
Å
α angle
68.86
°
β angle
68.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2TlH
Be
4.00 · 50.0%
Tl
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5068
eV/atom
Formation energy
0.4478
eV/atom
Corrected total energy
-22.5346
eV
Raw total energy
-22.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.3133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Be Tl BeH2

Computed at

2016-03-17 02:44:20

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: agm002835397).

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 agm002835397
data_agm002835397
_cell_length_a     4.33487
_cell_length_b     4.33487
_cell_length_c     6.01035
_cell_angle_alpha  68.86192
_cell_angle_beta   68.86192
_cell_angle_gamma  90.00000
_cell_volume       97.14952
_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 0.37495 0.12500 0.25000 1.00000
  Be2 Be 0.37505 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.62505 0.75000 1.00000
  Be4 Be 0.87500 0.62495 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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