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La4Dy2Tm5

Alexandria ALEX

Alex-ID: agm005646244 · Space group: C2/m (#12)

Basic Information

Formula
La4Dy2Tm5
Alex-ID
agm005646244
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.69
ų
Cell a
3.6652
Å
Cell b
9.5911
Å
Cell c
12.0922
Å
α angle
67.01
°
β angle
81.27
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy2Tm5
La
4.00 · 36.4%
Dy
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-50.7421
eV
Raw total energy
-50.7421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

La5Dy LaDy4 LaTm2

Computed at

2023-06-24 07:33:55.386263

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: agm005646244).

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 agm005646244
data_agm005646244
_cell_length_a     3.66520
_cell_length_b     9.59107
_cell_length_c     12.09216
_cell_angle_alpha  67.00564
_cell_angle_beta   81.27189
_cell_angle_gamma  67.56783
_cell_volume       361.69189
_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 0.20100 0.11729 0.36405 1.00000
  La2 La 0.66945 0.29076 0.08030 1.00000
  La3 La 0.79900 0.88271 0.63595 1.00000
  La4 La 0.33055 0.70924 0.91970 1.00000
  Dy1 Dy 0.83582 0.55224 0.22388 1.00000
  Dy2 Dy 0.16418 0.44776 0.77612 1.00000
  Tm1 Tm 0.99552 0.12967 0.74947 1.00000
  Tm2 Tm 0.00448 0.87033 0.25053 1.00000
  Tm3 Tm 0.59191 0.65834 0.49933 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.40809 0.34166 0.50067 1.00000
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