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La3Dy3Tm8

Alexandria ALEX

Alex-ID: agm005691815 · Space group: Immm (#71)

Basic Information

Formula
La3Dy3Tm8
Alex-ID
agm005691815
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
457.46
ų
Cell a
5.6277
Å
Cell b
9.6981
Å
Cell c
9.6981
Å
α angle
102.61
°
β angle
73.12
°
γ angle
73.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy3Tm8
La
3.00 · 21.4%
Dy
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-62.8781
eV
Raw total energy
-62.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
23.1816
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

DyTm5 LaDy4 LaTm2

Computed at

2023-06-29 09:57:55.293421

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: agm005691815).

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 agm005691815
data_agm005691815
_cell_length_a     5.62770
_cell_length_b     9.69807
_cell_length_c     9.69807
_cell_angle_alpha  102.60945
_cell_angle_beta   73.12248
_cell_angle_gamma  73.12249
_cell_volume       457.45740
_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 1.00000 0.81326 0.18674 1.00000
  La3 La 0.00000 0.18674 0.81326 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79691 0.20348 0.20348 1.00000
  Dy3 Dy 0.20309 0.79652 0.79652 1.00000
  Tm1 Tm 0.66226 0.11901 0.55661 1.00000
  Tm2 Tm 0.33774 0.88099 0.44339 1.00000
  Tm3 Tm 0.66226 0.55661 0.11901 1.00000
  Tm4 Tm 0.33774 0.44339 0.88099 1.00000
  Tm5 Tm 0.84174 0.75992 0.55659 1.00000
  Tm6 Tm 0.15826 0.24008 0.44341 1.00000
  Tm7 Tm 0.84174 0.55659 0.75992 1.00000
  Tm8 Tm 0.15826 0.44341 0.24008 1.00000
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