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LaP(HRh)2

Alexandria ALEX

Alex-ID: agm004746901 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaP(HRh)2
Alex-ID
agm004746901
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
171.01
ų
Cell a
5.5755
Å
Cell b
5.8660
Å
Cell c
5.2360
Å
α angle
93.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaP(HRh)2
La
2.00 · 16.7%
P
2.00 · 16.7%
H
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.6851
eV/atom
Corrected total energy
-71.2609
eV
Raw total energy
-71.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.8844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_206_spg11

Decomposition

La7P12Rh17 LaPRh3 La2P4Rh7 LaH5Rh

Computed at

2022-07-11 22:39:11.916832

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: agm004746901).

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 agm004746901
data_agm004746901
_cell_length_a     5.57550
_cell_length_b     5.86596
_cell_length_c     5.23598
_cell_angle_alpha  93.02847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.00694
_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 0.75000 0.36606 0.76402 1.00000
  La2 La 0.25000 0.63394 0.23598 1.00000
  P1 P 0.25000 0.17918 0.91247 1.00000
  P2 P 0.75000 0.82082 0.08753 1.00000
  H1 H 0.25000 0.23109 0.44421 1.00000
  H2 H 0.25000 0.68740 0.72441 1.00000
  H3 H 0.75000 0.76891 0.55579 1.00000
  H4 H 0.75000 0.31260 0.27559 1.00000
  Rh1 Rh 0.49691 0.11590 0.26074 1.00000
  Rh2 Rh 0.00309 0.11590 0.26074 1.00000
  Rh3 Rh 0.99691 0.88410 0.73926 1.00000
  Rh4 Rh 0.50309 0.88410 0.73926 1.00000
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