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LaDyTm5

Alexandria ALEX

Alex-ID: agm005757429 · Space group: Imma (#74)

Basic Information

Formula
LaDyTm5
Alex-ID
agm005757429
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
456.59
ų
Cell a
7.0385
Å
Cell b
8.7914
Å
Cell c
8.7914
Å
α angle
80.52
°
β angle
66.37
°
γ angle
66.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDyTm5
La
2.00 · 14.3%
Dy
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
0.1779
eV/atom
Corrected total energy
-61.2870
eV
Raw total energy
-61.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
22.0364
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_468_spg74

Decomposition

DyTm5 LaDy4 LaTm2

Computed at

2023-07-14 07:24:48.806490

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: agm005757429).

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 agm005757429
data_agm005757429
_cell_length_a     7.03852
_cell_length_b     8.79139
_cell_length_c     8.79139
_cell_angle_alpha  80.51779
_cell_angle_beta   66.36991
_cell_angle_gamma  66.36992
_cell_volume       456.59055
_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 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75000 0.29192 0.70808 1.00000
  Dy2 Dy 0.25000 0.70808 0.29192 1.00000
  Tm1 Tm 0.46385 0.28578 0.28635 1.00000
  Tm2 Tm 0.74997 0.50004 0.00001 1.00000
  Tm3 Tm 0.96385 0.28635 0.28578 1.00000
  Tm4 Tm 0.75000 0.70921 0.29079 1.00000
  Tm5 Tm 0.75003 0.99999 0.49996 1.00000
  Tm6 Tm 0.24997 0.00001 0.50004 1.00000
  Tm7 Tm 0.25000 0.29079 0.70921 1.00000
  Tm8 Tm 0.03615 0.71365 0.71422 1.00000
  Tm9 Tm 0.25003 0.49996 0.99999 1.00000
  Tm10 Tm 0.53615 0.71422 0.71365 1.00000
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