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LaSm(DyAs2)2

Alexandria ALEX

Alex-ID: agm017107085 · Space group: I-4m2 (#119)

Basic Information

Formula
LaSm(DyAs2)2
Alex-ID
agm017107085
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
211.10
ų
Cell a
5.9570
Å
Cell b
5.9570
Å
Cell c
7.2885
Å
α angle
65.89
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm(DyAs2)2
La
1.00 · 12.5%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-49.6446
eV
Raw total energy
-49.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

SmAs LaAs DyAs

Computed at

2025-07-01 16:05:08

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: agm017107085).

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 agm017107085
data_agm017107085
_cell_length_a     5.95699
_cell_length_b     5.95699
_cell_length_c     7.28854
_cell_angle_alpha  65.88570
_cell_angle_beta   114.11430
_cell_angle_gamma  90.00063
_cell_volume       211.09827
_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 0.49998 0.49998 0.00000 1.00000
  Sm1 Sm 0.75005 0.75005 0.50000 1.00000
  Dy1 Dy 0.24988 0.24988 0.50000 1.00000
  Dy2 Dy 0.00002 0.00002 0.00000 1.00000
  As1 As 0.49749 0.00251 0.99494 1.00000
  As2 As 0.00251 0.49749 0.00506 1.00000
  As3 As 0.24469 0.75523 0.48942 1.00000
  As4 As 0.75523 0.24469 0.51058 1.00000
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