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YbAl2B2O7

Alexandria ALEX

Alex-ID: agm002199717 · Space group: R32 (#155)

Basic Information

Formula
YbAl2B2O7
Alex-ID
agm002199717
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
158.47
ų
Cell a
4.8184
Å
Cell b
4.8184
Å
Cell c
8.3581
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAl2B2O7
B
2.00 · 16.7%
Yb
1.00 · 8.3%
Al
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3186
eV/atom
Corrected total energy
-96.9029
eV
Raw total energy
-91.9868
eV

Electronic Structure

Indirect band gap
4.7544
eV
Direct band gap
4.7769
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

YbAl2B2O7

Computed at

2018-07-16 19:52:51

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: agm002199717).

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 agm002199717
data_agm002199717
_cell_length_a     4.81842
_cell_length_b     4.81842
_cell_length_c     8.35808
_cell_angle_alpha  73.24531
_cell_angle_beta   73.24531
_cell_angle_gamma  60.00113
_cell_volume       158.47119
_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 0.26821 0.26824 0.19529 1.00000
  B2 B 0.73176 0.73179 0.80471 1.00000
  Yb1 Yb 0.00000 1.00000 0.00000 1.00000
  Al1 Al 0.42860 0.42860 0.71423 1.00000
  Al2 Al 0.57140 0.57140 0.28577 1.00000
  O1 O 0.46111 0.69705 0.81060 1.00000
  O2 O 0.69702 0.03129 0.81063 1.00000
  O3 O 0.03128 0.46112 0.81060 1.00000
  O4 O 0.50007 0.49993 0.50000 1.00000
  O5 O 0.53888 0.96872 0.18940 1.00000
  O6 O 0.96871 0.30298 0.18937 1.00000
  O7 O 0.30295 0.53889 0.18940 1.00000
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