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LaNd4Dy2Th

Alexandria ALEX

Alex-ID: agm004771315 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaNd4Dy2Th
Alex-ID
agm004771315
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.72
ų
Cell a
5.1374
Å
Cell b
5.1327
Å
Cell c
11.5863
Å
α angle
63.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd4Dy2Th
La
1.00 · 12.5%
Nd
4.00 · 50.0%
Dy
2.00 · 25.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-40.2887
eV
Raw total energy
-40.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3Dy5 La3Nd5 Nd DyTh

Computed at

2022-07-16 18:43:56.869533

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: agm004771315).

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 agm004771315
data_agm004771315
_cell_length_a     5.13739
_cell_length_b     5.13273
_cell_length_c     11.58629
_cell_angle_alpha  63.62855
_cell_angle_beta   89.99959
_cell_angle_gamma  89.99967
_cell_volume       273.72298
_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 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.75539 0.74433 1.00000
  Nd2 Nd 1.00000 0.24462 0.25567 1.00000
  Nd3 Nd 0.50000 0.74324 0.25664 1.00000
  Nd4 Nd 0.50000 0.25676 0.74336 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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