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DyTmInBiO7

Alexandria ALEX

Alex-ID: agm011343513 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyTmInBiO7
Alex-ID
agm011343513
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.71
ų
Cell a
7.5230
Å
Cell b
7.5230
Å
Cell c
7.5230
Å
α angle
120.88
°
β angle
118.78
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmInBiO7
Dy
2.00 · 9.1%
Tm
2.00 · 9.1%
In
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.7093
eV/atom
Corrected total energy
-160.4717
eV
Raw total energy
-150.6397
eV

Electronic Structure

Indirect band gap
0.7442
eV
Direct band gap
0.7442
eV
DOS at Fermi level
-0.0482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Dy3BiO7 TmO2 Bi4O7 In2O3

Computed at

2024-11-13 03:43:04.673278

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: agm011343513).

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 agm011343513
data_agm011343513
_cell_length_a     7.52297
_cell_length_b     7.52297
_cell_length_c     7.52297
_cell_angle_alpha  120.88219
_cell_angle_beta   118.77617
_cell_angle_gamma  90.30575
_cell_volume       301.70640
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38087 0.63087 0.75000 1.00000
  O2 O 0.61913 0.36913 0.25000 1.00000
  O3 O 0.34042 0.09042 0.25000 1.00000
  O4 O 0.89645 0.64645 0.25000 1.00000
  O5 O 0.89395 0.08952 0.23881 1.00000
  O6 O 0.35072 0.65514 0.26119 1.00000
  O7 O 0.89395 0.65514 0.80442 1.00000
  O8 O 0.35072 0.08952 0.69558 1.00000
  O9 O 0.65958 0.90958 0.75000 1.00000
  O10 O 0.10355 0.35355 0.75000 1.00000
  O11 O 0.10605 0.91048 0.76119 1.00000
  O12 O 0.64928 0.34486 0.73881 1.00000
  O13 O 0.10605 0.34486 0.19558 1.00000
  O14 O 0.64928 0.91048 0.30442 1.00000
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