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Rb3La2PmSe6

Alexandria ALEX

Alex-ID: agm033102299 · Space group: C2/m (#12)

Basic Information

Formula
Rb3La2PmSe6
Alex-ID
agm033102299
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.21
ų
Cell a
10.4825
Å
Cell b
10.4825
Å
Cell c
9.5013
Å
α angle
71.68
°
β angle
108.32
°
γ angle
155.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3La2PmSe6
Rb
3.00 · 25.0%
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7862
eV/atom
Corrected total energy
-59.8863
eV
Raw total energy
-59.8863
eV

Electronic Structure

Indirect band gap
2.1600
eV
Direct band gap
2.2683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

RbLaSe2 RbPmSe2

Computed at

2025-01-03 11:38:27

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: agm033102299).

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 agm033102299
data_agm033102299
_cell_length_a     10.48246
_cell_length_b     10.48246
_cell_length_c     9.50135
_cell_angle_alpha  71.68422
_cell_angle_beta   108.31578
_cell_angle_gamma  155.61140
_cell_volume       408.21445
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.16682 0.83318 0.83304 1.00000
  Rb3 Rb 0.83318 0.16682 0.16696 1.00000
  La1 La 0.16549 0.83451 0.33105 1.00000
  La2 La 0.83451 0.16549 0.66895 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.65360 0.34640 0.10589 1.00000
  Se2 Se 0.32263 0.67737 0.44350 1.00000
  Se3 Se 0.34640 0.65360 0.89411 1.00000
  Se4 Se 0.99096 0.00904 0.78193 1.00000
  Se5 Se 0.00904 0.99096 0.21807 1.00000
  Se6 Se 0.67737 0.32263 0.55650 1.00000
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