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La4Dy3Tm2

Alexandria ALEX

Alex-ID: agm003337232 · Space group: C2/m (#12)

Basic Information

Formula
La4Dy3Tm2
Alex-ID
agm003337232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.82
ų
Cell a
5.1484
Å
Cell b
8.0516
Å
Cell c
8.1150
Å
α angle
107.35
°
β angle
108.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy3Tm2
La
4.00 · 44.4%
Dy
3.00 · 33.3%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-42.1560
eV
Raw total energy
-42.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5172
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_142_spg12

Decomposition

La5Dy LaDy4 LaTm2

Computed at

2022-01-29 18:41:35.737956

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: agm003337232).

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 agm003337232
data_agm003337232
_cell_length_a     5.14838
_cell_length_b     8.05156
_cell_length_c     8.11499
_cell_angle_alpha  107.35394
_cell_angle_beta   108.49454
_cell_angle_gamma  90.00000
_cell_volume       302.82396
_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 0.55373 0.32834 0.10747 1.00000
  La2 La 0.77605 0.66814 0.55210 1.00000
  La3 La 0.44627 0.67166 0.89253 1.00000
  La4 La 0.22395 0.33186 0.44790 1.00000
  Dy1 Dy 0.88813 0.32842 0.77626 1.00000
  Dy2 Dy 0.11187 0.67158 0.22374 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33188 0.00009 0.66376 1.00000
  Tm2 Tm 0.66812 0.99991 0.33624 1.00000
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