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Y2TmBiO7

Alexandria ALEX

Alex-ID: agm011363480 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Y2TmBiO7
Alex-ID
agm011363480
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
311.96
ų
Cell a
7.6073
Å
Cell b
7.6073
Å
Cell c
7.6073
Å
α angle
120.54
°
β angle
119.14
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TmBiO7
Y
4.00 · 18.2%
Tm
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-3.1478
eV/atom
Corrected total energy
-181.2246
eV
Raw total energy
-171.3926
eV

Electronic Structure

Indirect band gap
0.9462
eV
Direct band gap
0.9531
eV
DOS at Fermi level
-0.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Tm6BiO12 Y3BiO7 TmO2 Bi4O7

Computed at

2024-05-31 23:36:39.049398

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: agm011363480).

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 agm011363480
data_agm011363480
_cell_length_a     7.60728
_cell_length_b     7.60728
_cell_length_c     7.60728
_cell_angle_alpha  120.54481
_cell_angle_beta   119.14474
_cell_angle_gamma  90.27332
_cell_volume       311.96413
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  O1 O 0.38042 0.13042 0.25000 1.00000
  O2 O 0.61958 0.86958 0.75000 1.00000
  O3 O 0.33582 0.58582 0.75000 1.00000
  O4 O 0.89285 0.14285 0.75000 1.00000
  O5 O 0.35152 0.16024 0.76531 1.00000
  O6 O 0.89493 0.58621 0.73469 1.00000
  O7 O 0.35152 0.58621 0.19128 1.00000
  O8 O 0.89493 0.16024 0.30872 1.00000
  O9 O 0.66418 0.41418 0.25000 1.00000
  O10 O 0.10715 0.85715 0.25000 1.00000
  O11 O 0.64848 0.83976 0.23469 1.00000
  O12 O 0.10507 0.41379 0.26531 1.00000
  O13 O 0.64848 0.41379 0.80872 1.00000
  O14 O 0.10507 0.83976 0.69128 1.00000
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