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Dy12Th4As

Alexandria ALEX

Alex-ID: agm099388985 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy12Th4As
Alex-ID
agm099388985
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
542.53
ų
Cell a
10.1307
Å
Cell b
10.1307
Å
Cell c
5.2863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Th4As
Dy
12.00 · 70.6%
Th
4.00 · 23.5%
As
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-90.2032
eV
Raw total energy
-90.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3953
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Dy2Th Dy DyAs

Computed at

2025-04-13 05:09:20

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: agm099388985).

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 agm099388985
data_agm099388985
_cell_length_a     10.13065
_cell_length_b     10.13065
_cell_length_c     5.28631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.53497
_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 0.50000 0.22693 0.50000 1.00000
  Dy2 Dy 0.00000 0.24431 0.50000 1.00000
  Dy3 Dy 0.50000 0.77307 0.50000 1.00000
  Dy4 Dy 0.00000 0.75569 0.50000 1.00000
  Dy5 Dy 0.22693 0.50000 0.50000 1.00000
  Dy6 Dy 0.77307 0.50000 0.50000 1.00000
  Dy7 Dy 0.24431 0.00000 0.50000 1.00000
  Dy8 Dy 0.75569 0.00000 0.50000 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.50000 0.00000 1.00000
  Dy11 Dy 0.50000 0.00000 0.00000 1.00000
  Dy12 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24005 0.24005 0.00000 1.00000
  Th2 Th 0.75995 0.24005 0.00000 1.00000
  Th3 Th 0.24005 0.75995 0.00000 1.00000
  Th4 Th 0.75995 0.75995 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
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