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Dy4TlO

Alexandria ALEX

Alex-ID: agm003733697 · Space group: Pmmn (#59)

Basic Information

Formula
Dy4TlO
Alex-ID
agm003733697
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
319.54
ų
Cell a
5.1022
Å
Cell b
8.6292
Å
Cell c
8.9905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlO
Dy
8.00 · 66.7%
Tl
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-1.1118
eV/atom
Corrected total energy
-64.8202
eV
Raw total energy
-63.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.9498
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1360_spg31

Decomposition

Dy9Tl4 Dy2O3 Dy

Computed at

2022-04-18 20:07:42.469645

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: agm003733697).

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 agm003733697
data_agm003733697
_cell_length_a     5.10221
_cell_length_b     8.62924
_cell_length_c     8.99048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.17094
_cell_volume       319.54152
_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 0.52689 0.77740 0.75000 1.00000
  Dy2 Dy 0.47311 0.22260 0.25000 1.00000
  Dy3 Dy 0.31966 0.06996 0.75000 1.00000
  Dy4 Dy 0.68034 0.93004 0.25000 1.00000
  Dy5 Dy 0.97794 0.72811 0.04742 1.00000
  Dy6 Dy 0.02206 0.27189 0.54742 1.00000
  Dy7 Dy 0.97794 0.72811 0.45258 1.00000
  Dy8 Dy 0.02206 0.27189 0.95258 1.00000
  Tl1 Tl 0.74839 0.49873 0.75000 1.00000
  Tl2 Tl 0.25161 0.50127 0.25000 1.00000
  O1 O 0.84246 0.09339 0.75000 1.00000
  O2 O 0.15754 0.90661 0.25000 1.00000
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