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RbCrHPtSe2

Alexandria ALEX

Alex-ID: agm006367663 · Space group: P1 (#1)

Basic Information

Formula
RbCrHPtSe2
Alex-ID
agm006367663
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.73
ų
Cell a
3.9635
Å
Cell b
5.3465
Å
Cell c
6.9820
Å
α angle
102.50
°
β angle
105.72
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrHPtSe2
Rb
1.00 · 16.7%
Cr
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.4102
eV/atom
Corrected total energy
-29.3612
eV
Raw total energy
-29.3612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2449
eV
DOS at Fermi level
2.9720
Total magnetisation
2.3185
μB

Additional Information

Prototype ID

ABCDE2_12_spg1

Decomposition

Rb3(CrSe2)5 Rb2PtSe2 CrPt3 Rb2H6Pt RbPt2Se3

Computed at

2024-02-25 07:25:24

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: agm006367663).

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 agm006367663
data_agm006367663
_cell_length_a     3.96347
_cell_length_b     5.34647
_cell_length_c     6.98202
_cell_angle_alpha  102.49909
_cell_angle_beta   105.72044
_cell_angle_gamma  90.23196
_cell_volume       138.73385
_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 0.30144 0.58754 0.80547 1.00000
  Cr1 Cr 0.51716 0.22235 0.24149 1.00000
  H1 H 0.89917 0.19840 0.45763 1.00000
  Pt1 Pt 0.09363 0.95007 0.34970 1.00000
  Se1 Se 0.58424 0.67031 0.38429 1.00000
  Se2 Se 0.90408 0.14349 0.01648 1.00000
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