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LaNd2(DyTm)2

Alexandria ALEX

Alex-ID: agm018902891 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaNd2(DyTm)2
Alex-ID
agm018902891
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.44
ų
Cell a
3.6054
Å
Cell b
3.6054
Å
Cell c
17.9111
Å
α angle
84.20
°
β angle
95.80
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(DyTm)2
La
1.00 · 14.3%
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-32.4236
eV
Raw total energy
-32.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_505_spg115

Decomposition

LaDy4 La3Nd5 Nd3Dy5 DyTm5

Computed at

2025-06-24 04:11:19

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: agm018902891).

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 agm018902891
data_agm018902891
_cell_length_a     3.60545
_cell_length_b     3.60545
_cell_length_c     17.91108
_cell_angle_alpha  84.20049
_cell_angle_beta   95.79951
_cell_angle_gamma  89.97572
_cell_volume       230.43996
_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 0.00000 0.50000 1.00000
  Nd1 Nd 0.14524 0.85476 0.78982 1.00000
  Nd2 Nd 0.85476 0.14524 0.21018 1.00000
  Dy1 Dy 0.42649 0.57351 0.35332 1.00000
  Dy2 Dy 0.57351 0.42649 0.64668 1.00000
  Tm1 Tm 0.28371 0.71629 0.06764 1.00000
  Tm2 Tm 0.71629 0.28371 0.93236 1.00000
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