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In2P2HRh2

Alexandria ALEX

Alex-ID: agm006498546 · Space group: P1 (#1)

Basic Information

Formula
In2P2HRh2
Alex-ID
agm006498546
Elements
4
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.43
ų
Cell a
3.9505
Å
Cell b
5.6972
Å
Cell c
6.8625
Å
α angle
53.79
°
β angle
75.06
°
γ angle
71.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2P2HRh2
In
2.00 · 28.6%
P
2.00 · 28.6%
H
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-35.6251
eV
Raw total energy
-35.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_255_spg12

Decomposition

PH4 InPRh2 P2Rh In3Rh

Computed at

2024-03-01 23:41:36.280021

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: agm006498546).

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 agm006498546
data_agm006498546
_cell_length_a     3.95050
_cell_length_b     5.69722
_cell_length_c     6.86248
_cell_angle_alpha  53.79169
_cell_angle_beta   75.06158
_cell_angle_gamma  71.05367
_cell_volume       117.43097
_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
  In1 In 0.87816 0.34638 0.50655 1.00000
  In2 In 0.13905 0.07013 0.12524 1.00000
  P1 P 0.43935 0.50923 0.17984 1.00000
  P2 P 0.07519 0.77477 0.60636 1.00000
  H1 H 0.64213 0.14195 0.90424 1.00000
  Rh1 Rh 0.59684 0.50997 0.82644 1.00000
  Rh2 Rh 0.90058 0.78711 0.96799 1.00000
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