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BeTlIrO5

Alexandria ALEX

Alex-ID: agm005065809 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BeTlIrO5
Alex-ID
agm005065809
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.29
ų
Cell a
5.4822
Å
Cell b
5.4822
Å
Cell c
7.1185
Å
α angle
105.05
°
β angle
105.05
°
γ angle
105.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTlIrO5
Be
2.00 · 12.5%
Tl
2.00 · 12.5%
Ir
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.5980
eV/atom
Corrected total energy
-105.0572
eV
Raw total energy
-98.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
9.3509
Total magnetisation
0.4113
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Tl2Ir2O7 IrO3 TlO4 BeO

Computed at

2022-07-12 12:44:44.519269

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: agm005065809).

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 agm005065809
data_agm005065809
_cell_length_a     5.48222
_cell_length_b     5.48222
_cell_length_c     7.11847
_cell_angle_alpha  105.05088
_cell_angle_beta   105.05088
_cell_angle_gamma  105.45210
_cell_volume       186.29301
_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 0.68664 0.31336 0.25000 1.00000
  Be2 Be 0.31336 0.68664 0.75000 1.00000
  Tl1 Tl 0.33713 0.66287 0.25000 1.00000
  Tl2 Tl 0.66287 0.33713 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07834 0.92166 0.25000 1.00000
  O2 O 0.92166 0.07834 0.75000 1.00000
  O3 O 0.87959 0.30521 0.10765 1.00000
  O4 O 0.12041 0.69479 0.89235 1.00000
  O5 O 0.69479 0.12041 0.39235 1.00000
  O6 O 0.30521 0.87959 0.60765 1.00000
  O7 O 0.74744 0.63085 0.40361 1.00000
  O8 O 0.25256 0.36915 0.59639 1.00000
  O9 O 0.36915 0.25256 0.09639 1.00000
  O10 O 0.63085 0.74744 0.90361 1.00000
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