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LaDy6Tm5

Alexandria ALEX

Alex-ID: agm006117984 · Space group: Cmmm (#65)

Basic Information

Formula
LaDy6Tm5
Alex-ID
agm006117984
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
375.80
ų
Cell a
4.9929
Å
Cell b
7.9107
Å
Cell c
10.0267
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy6Tm5
Tm
5.00 · 41.7%
La
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-54.5671
eV
Raw total energy
-54.5671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
16.7594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Dy5Tm DyTm5 LaDy4

Computed at

2023-09-17 04:31:51.101677

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: agm006117984).

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 agm006117984
data_agm006117984
_cell_length_a     4.99292
_cell_length_b     7.91075
_cell_length_c     10.02672
_cell_angle_alpha  89.99602
_cell_angle_beta   89.98739
_cell_angle_gamma  71.60426
_cell_volume       375.79522
_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
  Tm1 Tm 0.33291 0.33417 0.50000 1.00000
  Tm2 Tm 0.66914 0.66172 1.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33086 0.33828 0.00000 1.00000
  Tm5 Tm 0.66709 0.66583 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.16713 0.66571 0.25302 1.00000
  Dy2 Dy 0.16716 0.66571 0.74698 1.00000
  Dy3 Dy 0.49999 0.00000 0.74566 1.00000
  Dy4 Dy 0.50001 1.00000 0.25434 1.00000
  Dy5 Dy 0.83284 0.33429 0.25302 1.00000
  Dy6 Dy 0.83287 0.33429 0.74698 1.00000
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