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RbHoScTe3

Alexandria ALEX

Alex-ID: agm005035896 · Space group: P2_1/m (#11)

Basic Information

Formula
RbHoScTe3
Alex-ID
agm005035896
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
465.16
ų
Cell a
4.5761
Å
Cell b
9.9005
Å
Cell c
10.8674
Å
α angle
109.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHoScTe3
Rb
2.00 · 16.7%
Ho
2.00 · 16.7%
Sc
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-1.2090
eV/atom
Corrected total energy
-57.1133
eV
Raw total energy
-57.1133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.5282
Total magnetisation
0.5433
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

RbHoTe2 ScTe

Computed at

2022-07-07 06:16:51.948204

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: agm005035896).

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 agm005035896
data_agm005035896
_cell_length_a     4.57609
_cell_length_b     9.90050
_cell_length_c     10.86743
_cell_angle_alpha  109.13144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.16243
_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 0.25000 0.20929 0.23648 1.00000
  Rb2 Rb 0.75000 0.79071 0.76352 1.00000
  Ho1 Ho 0.25000 0.66220 0.13393 1.00000
  Ho2 Ho 0.75000 0.33780 0.86607 1.00000
  Sc1 Sc 0.25000 0.08436 0.60812 1.00000
  Sc2 Sc 0.75000 0.91564 0.39188 1.00000
  Te1 Te 0.75000 0.87875 0.12664 1.00000
  Te2 Te 0.25000 0.12125 0.87336 1.00000
  Te3 Te 0.25000 0.78099 0.45176 1.00000
  Te4 Te 0.75000 0.21901 0.54824 1.00000
  Te5 Te 0.75000 0.46449 0.16030 1.00000
  Te6 Te 0.25000 0.53551 0.83970 1.00000
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