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RbHoGeS4

Alexandria ALEX

Alex-ID: agm019673607 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
RbHoGeS4
Alex-ID
agm019673607
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
762.97
ų
Cell a
6.5108
Å
Cell b
6.7225
Å
Cell c
17.4318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHoGeS4
Rb
4.00 · 14.3%
Ho
4.00 · 14.3%
Ge
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6368
eV/atom
Corrected total energy
-152.5222
eV
Raw total energy
-141.9068
eV

Electronic Structure

Indirect band gap
2.4097
eV
Direct band gap
2.4097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_138_spg62

Decomposition

RbHoGeS4

Computed at

2025-01-07 02:58:46

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: agm019673607).

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 agm019673607
data_agm019673607
_cell_length_a     6.51085
_cell_length_b     6.72249
_cell_length_c     17.43178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       762.97321
_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 0.02890 0.00168 0.46703 1.00000
  Rb2 Rb 0.47110 0.99832 0.96703 1.00000
  Rb3 Rb 0.97110 0.50168 0.03297 1.00000
  Rb4 Rb 0.52890 0.49832 0.53297 1.00000
  Ho1 Ho 0.20735 0.02496 0.72645 1.00000
  Ho2 Ho 0.70735 0.47504 0.27355 1.00000
  Ho3 Ho 0.79265 0.52496 0.77355 1.00000
  Ho4 Ho 0.29265 0.97504 0.22645 1.00000
  Ge1 Ge 0.79390 0.01197 0.16667 1.00000
  Ge2 Ge 0.29390 0.48803 0.83333 1.00000
  Ge3 Ge 0.70610 0.98803 0.66667 1.00000
  Ge4 Ge 0.20610 0.51197 0.33333 1.00000
  S1 S 0.56435 0.49068 0.90931 1.00000
  S2 S 0.59653 0.74093 0.15531 1.00000
  S3 S 0.09125 0.58549 0.21638 1.00000
  S4 S 0.44112 0.74885 0.35390 1.00000
  S5 S 0.40875 0.41451 0.71638 1.00000
  S6 S 0.40347 0.24093 0.34469 1.00000
  S7 S 0.90347 0.25907 0.65531 1.00000
  S8 S 0.59125 0.91451 0.78362 1.00000
  S9 S 0.93565 0.50932 0.40931 1.00000
  S10 S 0.55888 0.24885 0.14610 1.00000
  S11 S 0.06435 0.00932 0.09069 1.00000
  S12 S 0.05888 0.25115 0.85390 1.00000
  S13 S 0.09653 0.75907 0.84469 1.00000
  S14 S 0.94112 0.75115 0.64610 1.00000
  S15 S 0.43565 0.99068 0.59069 1.00000
  S16 S 0.90875 0.08549 0.28362 1.00000
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