Navigation

HEAS Data Platform · Materials Science Database

LaDy2Tm3

Alexandria ALEX

Alex-ID: agm040201254 · Space group: Cmmm (#65)

Basic Information

Formula
LaDy2Tm3
Alex-ID
agm040201254
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.32
ų
Cell a
7.9824
Å
Cell b
7.9824
Å
Cell c
4.9753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy2Tm3
La
1.00 · 16.7%
Dy
2.00 · 33.3%
Tm
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-27.3465
eV
Raw total energy
-27.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
9.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

DyTm5 LaDy4 LaTm2

Computed at

2025-04-13 16:23:42

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: agm040201254).

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 agm040201254
data_agm040201254
_cell_length_a     7.98242
_cell_length_b     7.98242
_cell_length_c     4.97531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10662
_cell_volume       190.31681
_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 0.00000 1.00000
  Dy1 Dy 0.83089 0.16911 0.00000 1.00000
  Dy2 Dy 0.16911 0.83089 0.00000 1.00000
  Tm1 Tm 0.33157 0.66843 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.66843 0.33157 0.50000 1.00000
Get direct link