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LaDyY2Tm5

Alexandria ALEX

Alex-ID: agm005153200 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaDyY2Tm5
Alex-ID
agm005153200
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
578.22
ų
Cell a
5.5896
Å
Cell b
10.2016
Å
Cell c
10.5436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDyY2Tm5
La
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
0.1678
eV/atom
Corrected total energy
-86.6101
eV
Raw total energy
-86.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
29.8066
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

DyTm5 LaY2

Computed at

2023-01-19 14:49:54.831081

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: agm005153200).

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 agm005153200
data_agm005153200
_cell_length_a     5.58955
_cell_length_b     10.20161
_cell_length_c     10.54361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.89972
_cell_volume       578.22103
_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 0.58053 0.16106 0.95293 1.00000
  La2 La 0.41947 0.83894 0.45293 1.00000
  Dy1 Dy 0.79832 0.59664 0.51226 1.00000
  Dy2 Dy 0.20168 0.40336 0.01226 1.00000
  Y1 Y 0.88748 0.77496 0.81920 1.00000
  Y2 Y 0.11078 0.22155 0.73235 1.00000
  Y3 Y 0.11252 0.22504 0.31920 1.00000
  Y4 Y 0.88922 0.77845 0.23235 1.00000
  Tm1 Tm 0.38802 0.77604 0.02213 1.00000
  Tm2 Tm 0.71798 0.43596 0.81221 1.00000
  Tm3 Tm 0.47961 0.95922 0.73525 1.00000
  Tm4 Tm 0.29746 0.59493 0.71035 1.00000
  Tm5 Tm 0.98189 0.96378 0.52727 1.00000
  Tm6 Tm 0.61198 0.22396 0.52213 1.00000
  Tm7 Tm 0.28202 0.56404 0.31221 1.00000
  Tm8 Tm 0.52039 0.04078 0.23525 1.00000
  Tm9 Tm 0.70254 0.40507 0.21035 1.00000
  Tm10 Tm 0.01811 0.03622 0.02727 1.00000
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