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La2Sm4Dy2Tm

Alexandria ALEX

Alex-ID: agm026447261 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm4Dy2Tm
Alex-ID
agm026447261
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.42
ų
Cell a
9.6358
Å
Cell b
9.6358
Å
Cell c
9.6883
Å
α angle
64.98
°
β angle
115.02
°
γ angle
158.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm4Dy2Tm
La
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-42.3746
eV
Raw total energy
-42.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Sm3Dy5 La3Sm5 SmDy5 DyTm5

Computed at

2025-03-16 05:50:53

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: agm026447261).

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 agm026447261
data_agm026447261
_cell_length_a     9.63583
_cell_length_b     9.63583
_cell_length_c     9.68832
_cell_angle_alpha  64.97761
_cell_angle_beta   115.02239
_cell_angle_gamma  158.12798
_cell_volume       302.42382
_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 0.33496 0.66504 0.00303 1.00000
  La2 La 0.66504 0.33496 0.99697 1.00000
  Sm1 Sm 0.81438 0.18562 0.66514 1.00000
  Sm2 Sm 0.18562 0.81438 0.33486 1.00000
  Sm3 Sm 0.51887 0.48113 0.33432 1.00000
  Sm4 Sm 0.48113 0.51887 0.66568 1.00000
  Dy1 Dy 0.85262 0.14738 0.33578 1.00000
  Dy2 Dy 0.14738 0.85262 0.66422 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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