Navigation

HEAS Data Platform · Materials Science Database

LaInHRh

Alexandria ALEX

Alex-ID: agm007604689 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaInHRh
Alex-ID
agm007604689
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
296.83
ų
Cell a
4.3033
Å
Cell b
7.7211
Å
Cell c
8.9337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInHRh
La
4.00 · 25.0%
In
4.00 · 25.0%
H
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-83.7938
eV
Raw total energy
-83.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
7.5098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1431_spg58

Decomposition

LaInRh LaH3Rh LaIn2Rh

Computed at

2024-05-09 22:42:26.401114

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: agm007604689).

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 agm007604689
data_agm007604689
_cell_length_a     4.30328
_cell_length_b     7.72112
_cell_length_c     8.93367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.83128
_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 0.25000 0.53339 0.31370 1.00000
  La2 La 0.75000 0.46661 0.68630 1.00000
  La3 La 0.75000 0.96661 0.81370 1.00000
  La4 La 0.25000 0.03339 0.18630 1.00000
  In1 In 0.25000 0.13583 0.56923 1.00000
  In2 In 0.75000 0.86417 0.43077 1.00000
  In3 In 0.75000 0.36417 0.06923 1.00000
  In4 In 0.25000 0.63583 0.93077 1.00000
  H1 H 0.75000 0.95747 0.08473 1.00000
  H2 H 0.25000 0.04253 0.91527 1.00000
  H3 H 0.25000 0.54253 0.58473 1.00000
  H4 H 0.75000 0.45747 0.41527 1.00000
  Rh1 Rh 0.25000 0.26293 0.88640 1.00000
  Rh2 Rh 0.75000 0.73707 0.11360 1.00000
  Rh3 Rh 0.75000 0.23707 0.38640 1.00000
  Rh4 Rh 0.25000 0.76293 0.61360 1.00000
Get direct link