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La2PrSmAs4

Alexandria ALEX

Alex-ID: agm040763320 · Space group: Imma (#74)

Basic Information

Formula
La2PrSmAs4
Alex-ID
agm040763320
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
455.86
ų
Cell a
8.6388
Å
Cell b
8.6388
Å
Cell c
8.6388
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSmAs4
La
4.00 · 25.0%
Pr
2.00 · 12.5%
Sm
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.5401
eV/atom
Corrected total energy
-100.5621
eV
Raw total energy
-100.5621
eV

Electronic Structure

Indirect band gap
0.0093
eV
Direct band gap
0.0093
eV
DOS at Fermi level
2.9885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

La4PrAs5 LaPr3As4 SmAs

Computed at

2024-12-02 20:23:20

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: agm040763320).

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 agm040763320
data_agm040763320
_cell_length_a     8.63878
_cell_length_b     8.63878
_cell_length_c     8.63878
_cell_angle_alpha  120.00274
_cell_angle_beta   119.99966
_cell_angle_gamma  89.99793
_cell_volume       455.86279
_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 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75113 0.75253 0.99860 1.00000
  As2 As 0.25392 0.75253 0.50140 1.00000
  As3 As 0.74608 0.24747 0.49860 1.00000
  As4 As 0.24887 0.24747 0.00140 1.00000
  As5 As 0.74934 0.24427 0.99494 1.00000
  As6 As 0.74934 0.75440 0.50506 1.00000
  As7 As 0.25066 0.24560 0.49494 1.00000
  As8 As 0.25066 0.75573 0.00506 1.00000
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