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La3Dy7Tm2

Alexandria ALEX

Alex-ID: agm005607675 · Space group: R-3m (#166)

Basic Information

Formula
La3Dy7Tm2
Alex-ID
agm005607675
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
420.68
ų
Cell a
6.5303
Å
Cell b
6.5303
Å
Cell c
11.9988
Å
α angle
74.21
°
β angle
74.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy7Tm2
La
3.00 · 25.0%
Dy
7.00 · 58.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
0.2731
eV/atom
Corrected total energy
-52.6738
eV
Raw total energy
-52.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
20.1798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

La5Dy LaDy4 LaTm2

Computed at

2023-06-13 08:59:21.448329

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: agm005607675).

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 agm005607675
data_agm005607675
_cell_length_a     6.53026
_cell_length_b     6.53026
_cell_length_c     11.99880
_cell_angle_alpha  74.20947
_cell_angle_beta   74.20948
_cell_angle_gamma  60.00000
_cell_volume       420.68363
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.15622 0.15622 0.53133 1.00000
  La3 La 0.84378 0.84378 0.46867 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.08259 0.58316 0.75108 1.00000
  Dy3 Dy 0.58316 0.58316 0.75108 1.00000
  Dy4 Dy 0.58316 0.08259 0.75108 1.00000
  Dy5 Dy 0.91741 0.41684 0.24892 1.00000
  Dy6 Dy 0.41684 0.91741 0.24892 1.00000
  Dy7 Dy 0.41684 0.41684 0.24892 1.00000
  Tm1 Tm 0.33322 0.33322 0.00034 1.00000
  Tm2 Tm 0.66678 0.66678 0.99966 1.00000
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