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La6DyTm

Alexandria ALEX

Alex-ID: agm017385269 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La6DyTm
Alex-ID
agm017385269
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
280.70
ų
Cell a
5.1937
Å
Cell b
5.1937
Å
Cell c
10.4062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6DyTm
La
6.00 · 75.0%
Dy
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-38.4993
eV
Raw total energy
-38.4993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
14.5263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

La7Tm La5Dy LaTm2

Computed at

2025-07-01 23:11:50

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: agm017385269).

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 agm017385269
data_agm017385269
_cell_length_a     5.19368
_cell_length_b     5.19368
_cell_length_c     10.40615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.69875
_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
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.74933 1.00000
  La4 La 0.50000 0.00000 0.25067 1.00000
  La5 La 0.00000 0.50000 0.25067 1.00000
  La6 La 0.00000 0.50000 0.74933 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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