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La2As7Rh12

Alexandria ALEX

Alex-ID: agm005668922 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
La2As7Rh12
Alex-ID
agm005668922
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
347.21
ų
Cell a
3.9840
Å
Cell b
10.0315
Å
Cell c
10.0315
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2As7Rh12
La
2.00 · 9.5%
As
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.7204
eV/atom
Corrected total energy
-145.7481
eV
Raw total energy
-145.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

LaAs3Rh5 AsRh2

Computed at

2023-06-21 05:47:11.902775

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: agm005668922).

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 agm005668922
data_agm005668922
_cell_length_a     3.98404
_cell_length_b     10.03154
_cell_length_c     10.03154
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       347.20804
_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 0.24993 0.33333 0.66667 1.00000
  La2 La 0.75007 0.66667 0.33333 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.24910 0.88665 0.28826 1.00000
  As3 As 0.24910 0.40161 0.11335 1.00000
  As4 As 0.24910 0.71174 0.59839 1.00000
  As5 As 0.75090 0.11335 0.71174 1.00000
  As6 As 0.75090 0.59839 0.88665 1.00000
  As7 As 0.75090 0.28826 0.40161 1.00000
  Rh1 Rh 0.24999 0.61914 0.06265 1.00000
  Rh2 Rh 0.24999 0.44351 0.38086 1.00000
  Rh3 Rh 0.24999 0.93735 0.55649 1.00000
  Rh4 Rh 0.75001 0.38086 0.93735 1.00000
  Rh5 Rh 0.75001 0.55649 0.61914 1.00000
  Rh6 Rh 0.75001 0.06265 0.44351 1.00000
  Rh7 Rh 0.24697 0.11543 0.26230 1.00000
  Rh8 Rh 0.24697 0.14687 0.88457 1.00000
  Rh9 Rh 0.24697 0.73770 0.85313 1.00000
  Rh10 Rh 0.75303 0.88457 0.73770 1.00000
  Rh11 Rh 0.75303 0.85313 0.11543 1.00000
  Rh12 Rh 0.75303 0.26230 0.14687 1.00000
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