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La2ScAs4Rh3

Alexandria ALEX

Alex-ID: agm004537367 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2ScAs4Rh3
Alex-ID
agm004537367
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
199.65
ų
Cell a
4.3339
Å
Cell b
4.3339
Å
Cell c
10.6296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScAs4Rh3
La
2.00 · 20.0%
Sc
1.00 · 10.0%
As
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.0613
eV/atom
Corrected total energy
-67.4515
eV
Raw total energy
-67.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
4.0504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

La5Sc3(As3Rh4)4 LaAs As2Rh ScAs

Computed at

2022-06-22 16:18:12.351249

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: agm004537367).

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 agm004537367
data_agm004537367
_cell_length_a     4.33386
_cell_length_b     4.33386
_cell_length_c     10.62960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.64894
_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 0.50000 0.00000 0.23028 1.00000
  La2 La 0.00000 0.50000 0.76972 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.64860 1.00000
  As4 As 0.00000 0.50000 0.35140 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.88585 1.00000
  Rh3 Rh 0.00000 0.50000 0.11415 1.00000
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