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H7Rh4Se

Alexandria ALEX

Alex-ID: agm006512751 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
H7Rh4Se
Alex-ID
agm006512751
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.81
ų
Cell a
8.2203
Å
Cell b
4.0087
Å
Cell c
6.7615
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Rh4Se
H
14.00 · 58.3%
Rh
8.00 · 33.3%
Se
2.00 · 8.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-111.6814
eV
Raw total energy
-111.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_513_spg31

Decomposition

Rh2Se3 H8Rh3 Rh

Computed at

2024-02-29 12:29:00.420038

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: agm006512751).

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 agm006512751
data_agm006512751
_cell_length_a     8.22025
_cell_length_b     4.00873
_cell_length_c     6.76150
_cell_angle_alpha  89.83422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.80963
_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
  H1 H 0.90585 0.50124 0.87583 1.00000
  H2 H 0.98620 0.27217 0.60237 1.00000
  H3 H 0.59426 0.00079 0.87555 1.00000
  H4 H 0.40574 0.99921 0.12445 1.00000
  H5 H 0.09426 0.99921 0.12445 1.00000
  H6 H 0.90574 0.00079 0.87555 1.00000
  H7 H 0.48620 0.72783 0.39763 1.00000
  H8 H 0.40585 0.49876 0.12417 1.00000
  H9 H 0.09415 0.49876 0.12417 1.00000
  H10 H 0.01380 0.72783 0.39763 1.00000
  H11 H 0.75000 0.74681 0.59632 1.00000
  H12 H 0.25000 0.25319 0.40368 1.00000
  H13 H 0.59415 0.50124 0.87583 1.00000
  H14 H 0.51380 0.27217 0.60237 1.00000
  Rh1 Rh 0.53705 0.74934 0.64600 1.00000
  Rh2 Rh 0.91638 0.74980 0.09799 1.00000
  Rh3 Rh 0.08362 0.25020 0.90201 1.00000
  Rh4 Rh 0.46295 0.25066 0.35400 1.00000
  Rh5 Rh 0.03705 0.25066 0.35400 1.00000
  Rh6 Rh 0.96295 0.74934 0.64600 1.00000
  Rh7 Rh 0.58362 0.74980 0.09799 1.00000
  Rh8 Rh 0.41638 0.25020 0.90201 1.00000
  Se1 Se 0.25000 0.75257 0.77086 1.00000
  Se2 Se 0.75000 0.24743 0.22914 1.00000
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