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Rb3Ho7Se12

Alexandria ALEX

Alex-ID: agm008200962 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Rb3Ho7Se12
Alex-ID
agm008200962
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,369.47
ų
Cell a
4.1444
Å
Cell b
12.5432
Å
Cell c
26.3438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho7Se12
Rb
6.00 · 13.6%
Ho
14.00 · 31.8%
Se
24.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8150
eV/atom
Corrected total energy
-233.5394
eV
Raw total energy
-233.5394
eV

Electronic Structure

Indirect band gap
1.4674
eV
Direct band gap
1.4674
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7C12_6_spg31

Decomposition

Rb3Ho7Se12

Computed at

2025-01-21 22:38:27

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: agm008200962).

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 agm008200962
data_agm008200962
_cell_length_a     4.14444
_cell_length_b     12.54316
_cell_length_c     26.34384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1369.46731
_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
  Rb1 Rb 0.50000 0.03266 0.12697 1.00000
  Rb2 Rb 0.50000 0.46157 0.86494 1.00000
  Rb3 Rb 0.00000 0.53843 0.36494 1.00000
  Rb4 Rb 0.00000 0.96734 0.62697 1.00000
  Rb5 Rb 0.50000 0.29609 0.47938 1.00000
  Rb6 Rb 0.00000 0.70391 0.97938 1.00000
  Ho1 Ho 0.50000 0.82834 0.81658 1.00000
  Ho2 Ho 0.50000 0.67523 0.18241 1.00000
  Ho3 Ho 0.00000 0.32477 0.68241 1.00000
  Ho4 Ho 0.00000 0.17166 0.31658 1.00000
  Ho5 Ho 0.00000 0.74403 0.49888 1.00000
  Ho6 Ho 0.50000 0.25597 0.99888 1.00000
  Ho7 Ho 0.50000 0.96652 0.41725 1.00000
  Ho8 Ho 0.50000 0.52899 0.58455 1.00000
  Ho9 Ho 0.00000 0.47101 0.08455 1.00000
  Ho10 Ho 0.00000 0.03348 0.91725 1.00000
  Ho11 Ho 0.50000 0.16049 0.78886 1.00000
  Ho12 Ho 0.50000 0.33809 0.21029 1.00000
  Ho13 Ho 0.00000 0.66191 0.71029 1.00000
  Ho14 Ho 0.00000 0.83951 0.28886 1.00000
  Se1 Se 0.50000 0.00341 0.30511 1.00000
  Se2 Se 0.50000 0.49582 0.69558 1.00000
  Se3 Se 0.00000 0.50418 0.19558 1.00000
  Se4 Se 0.00000 0.99659 0.80511 1.00000
  Se5 Se 0.50000 0.17258 0.68074 1.00000
  Se6 Se 0.50000 0.32536 0.31997 1.00000
  Se7 Se 0.00000 0.67464 0.81997 1.00000
  Se8 Se 0.00000 0.82742 0.18074 1.00000
  Se9 Se 0.50000 0.89713 0.51813 1.00000
  Se10 Se 0.50000 0.58621 0.48052 1.00000
  Se11 Se 0.00000 0.41379 0.98052 1.00000
  Se12 Se 0.00000 0.10287 0.01813 1.00000
  Se13 Se 0.50000 0.87774 0.92175 1.00000
  Se14 Se 0.50000 0.62718 0.07779 1.00000
  Se15 Se 0.00000 0.37282 0.57779 1.00000
  Se16 Se 0.00000 0.12226 0.42175 1.00000
  Se17 Se 0.50000 0.81199 0.71008 1.00000
  Se18 Se 0.50000 0.68948 0.28884 1.00000
  Se19 Se 0.00000 0.31052 0.78884 1.00000
  Se20 Se 0.00000 0.18801 0.21008 1.00000
  Se21 Se 0.50000 0.18554 0.89672 1.00000
  Se22 Se 0.50000 0.31785 0.10249 1.00000
  Se23 Se 0.00000 0.68215 0.60249 1.00000
  Se24 Se 0.00000 0.81446 0.39672 1.00000
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