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La2HRh2

Alexandria ALEX

Alex-ID: agm007186748 · Space group: P2_1/m (#11)

Basic Information

Formula
La2HRh2
Alex-ID
agm007186748
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.13
ų
Cell a
4.1670
Å
Cell b
6.3659
Å
Cell c
7.9812
Å
α angle
73.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HRh2
La
4.00 · 40.0%
H
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.6866
eV/atom
Corrected total energy
-62.4605
eV
Raw total energy
-62.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2158_spg15

Decomposition

LaH3Rh LaRh

Computed at

2024-03-16 20:23:39.189866

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: agm007186748).

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 agm007186748
data_agm007186748
_cell_length_a     4.16702
_cell_length_b     6.36594
_cell_length_c     7.98119
_cell_angle_alpha  73.62208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.12630
_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 0.77810 0.91793 1.00000
  La2 La 0.25000 0.74880 0.42564 1.00000
  La3 La 0.75000 0.22190 0.08207 1.00000
  La4 La 0.75000 0.25120 0.57436 1.00000
  H1 H 0.75000 0.88412 0.54951 1.00000
  H2 H 0.25000 0.11588 0.45049 1.00000
  Rh1 Rh 0.75000 0.65640 0.71551 1.00000
  Rh2 Rh 0.25000 0.34360 0.28449 1.00000
  Rh3 Rh 0.75000 0.68486 0.18622 1.00000
  Rh4 Rh 0.25000 0.31514 0.81378 1.00000
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