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La4Dy2TmSc

Alexandria ALEX

Alex-ID: agm004862829 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Dy2TmSc
Alex-ID
agm004862829
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
264.13
ų
Cell a
5.2209
Å
Cell b
5.1948
Å
Cell c
11.0384
Å
α angle
61.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy2TmSc
La
4.00 · 50.0%
Dy
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-39.5143
eV
Raw total energy
-39.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
10.9444
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaDy4 La5Dy Sc LaTm2

Computed at

2023-01-29 03:53:00.243345

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: agm004862829).

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 agm004862829
data_agm004862829
_cell_length_a     5.22090
_cell_length_b     5.19482
_cell_length_c     11.03844
_cell_angle_alpha  61.91736
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99979
_cell_volume       264.13449
_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 0.75532 0.74589 1.00000
  La2 La 1.00000 0.24468 0.25411 1.00000
  La3 La 0.50000 0.74563 0.25402 1.00000
  La4 La 0.50000 0.25438 0.74598 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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