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La5Nd2DyTm

Alexandria ALEX

Alex-ID: agm005147343 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5Nd2DyTm
Alex-ID
agm005147343
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
649.34
ų
Cell a
8.5910
Å
Cell b
8.5910
Å
Cell c
10.6916
Å
α angle
113.69
°
β angle
113.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2DyTm
La
10.00 · 55.6%
Nd
4.00 · 22.2%
Dy
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
0.2688
eV/atom
Corrected total energy
-81.6761
eV
Raw total energy
-81.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La2Nd LaDy4 La5Nd DyTm5

Computed at

2023-01-08 01:28:31.419453

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: agm005147343).

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 agm005147343
data_agm005147343
_cell_length_a     8.59097
_cell_length_b     8.59097
_cell_length_c     10.69156
_cell_angle_alpha  113.68852
_cell_angle_beta   113.68852
_cell_angle_gamma  90.00000
_cell_volume       649.34403
_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 0.92106 0.42106 0.28723 1.00000
  La2 La 0.63383 0.13383 0.71277 1.00000
  La3 La 0.07894 0.57894 0.71277 1.00000
  La4 La 0.13383 0.07894 0.71277 1.00000
  La5 La 0.57894 0.63383 0.71277 1.00000
  La6 La 0.86617 0.92106 0.28723 1.00000
  La7 La 0.42106 0.36617 0.28723 1.00000
  La8 La 0.36617 0.86617 0.28723 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.12466 0.37534 0.00000 1.00000
  Nd2 Nd 0.62466 0.12466 0.00000 1.00000
  Nd3 Nd 0.37534 0.87534 1.00000 1.00000
  Nd4 Nd 0.87534 0.62466 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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