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TmAl2B2O7

Alexandria ALEX

Alex-ID: agm002199714 · Space group: C2 (#5)

Basic Information

Formula
TmAl2B2O7
Alex-ID
agm002199714
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
156.89
ų
Cell a
4.6909
Å
Cell b
4.6909
Å
Cell c
8.4700
Å
α angle
76.67
°
β angle
76.67
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl2B2O7
B
2.00 · 16.7%
Tm
1.00 · 8.3%
Al
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-3.0944
eV/atom
Corrected total energy
-97.1582
eV
Raw total energy
-92.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1270
eV
DOS at Fermi level
1.4085
Total magnetisation
0.6775
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Al4B2O9 Al5BO9 TmBO3 B6O

Computed at

2018-07-16 21:34:22

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: agm002199714).

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 agm002199714
data_agm002199714
_cell_length_a     4.69089
_cell_length_b     4.69089
_cell_length_c     8.47004
_cell_angle_alpha  76.66988
_cell_angle_beta   76.66988
_cell_angle_gamma  60.87679
_cell_volume       156.88625
_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 0.27134 0.26673 0.19709 1.00000
  B2 B 0.73327 0.72866 0.80291 1.00000
  Tm1 Tm 0.00449 0.99551 0.00000 1.00000
  Al1 Al 0.42210 0.42795 0.70557 1.00000
  Al2 Al 0.57205 0.57790 0.29443 1.00000
  O1 O 0.44140 0.70672 0.81702 1.00000
  O2 O 0.73071 0.03131 0.78543 1.00000
  O3 O 0.02757 0.43932 0.79379 1.00000
  O4 O 0.47442 0.52558 0.50000 1.00000
  O5 O 0.56068 0.97243 0.20621 1.00000
  O6 O 0.96869 0.26929 0.21457 1.00000
  O7 O 0.29328 0.55860 0.18298 1.00000
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