Navigation

HEAS Data Platform · Materials Science Database

La2Dy4HoTh

Alexandria ALEX

Alex-ID: agm104611331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2Dy4HoTh
Alex-ID
agm104611331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.26
ų
Cell a
6.2478
Å
Cell b
3.6079
Å
Cell c
11.5900
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy4HoTh
La
2.00 · 25.0%
Dy
4.00 · 50.0%
Ho
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-40.2330
eV
Raw total energy
-40.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_583_spg10

Decomposition

DyTh La5Dy LaDy4 LaHo2

Computed at

2025-07-01 22:04:28

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: agm104611331).

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 agm104611331
data_agm104611331
_cell_length_a     6.24784
_cell_length_b     3.60793
_cell_length_c     11.58998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.10464
_cell_angle_gamma  90.00000
_cell_volume       261.25864
_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 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16233 0.00000 0.74331 1.00000
  Dy2 Dy 0.83767 0.00000 0.25669 1.00000
  Dy3 Dy 0.66935 0.50000 0.74462 1.00000
  Dy4 Dy 0.33065 0.50000 0.25538 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
Get direct link