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La11Dy9Th4

Alexandria ALEX

Alex-ID: agm005748331 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La11Dy9Th4
Alex-ID
agm005748331
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
837.51
ų
Cell a
3.7194
Å
Cell b
15.6351
Å
Cell c
15.6351
Å
α angle
112.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Dy9Th4
La
11.00 · 45.8%
Dy
9.00 · 37.5%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-122.8114
eV
Raw total energy
-122.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
36.5933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

La5Dy DyTh LaDy4

Computed at

2023-07-11 00:05:06.316657

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: agm005748331).

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 agm005748331
data_agm005748331
_cell_length_a     3.71945
_cell_length_b     15.63514
_cell_length_c     15.63514
_cell_angle_alpha  112.91200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.51123
_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
  La1 La 0.00000 0.59066 0.95280 1.00000
  La2 La 0.00000 0.40934 0.04720 1.00000
  La3 La 0.00000 0.95280 0.59066 1.00000
  La4 La 0.00000 0.04720 0.40934 1.00000
  La5 La 0.00000 0.63092 0.36908 1.00000
  La6 La 0.00000 0.36908 0.63092 1.00000
  La7 La 0.00000 0.84227 0.15773 1.00000
  La8 La 0.00000 0.15773 0.84227 1.00000
  La9 La 0.00000 0.00000 0.00000 1.00000
  La10 La 0.00000 0.70452 0.70452 1.00000
  La11 La 0.00000 0.29548 0.29548 1.00000
  Dy1 Dy 0.50000 0.63423 0.16414 1.00000
  Dy2 Dy 0.50000 0.36577 0.83586 1.00000
  Dy3 Dy 0.50000 0.16414 0.63423 1.00000
  Dy4 Dy 0.50000 0.83586 0.36577 1.00000
  Dy5 Dy 0.50000 0.78750 0.93258 1.00000
  Dy6 Dy 0.50000 0.21250 0.06742 1.00000
  Dy7 Dy 0.50000 0.93258 0.78750 1.00000
  Dy8 Dy 0.50000 0.06742 0.21250 1.00000
  Dy9 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.55472 0.75870 1.00000
  Th2 Th 0.50000 0.44528 0.24130 1.00000
  Th3 Th 0.50000 0.75870 0.55472 1.00000
  Th4 Th 0.50000 0.24130 0.44528 1.00000
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