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Rb3Pm2ZrSe6

Alexandria ALEX

Alex-ID: agm004636331 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pm2ZrSe6
Alex-ID
agm004636331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.51
ų
Cell a
7.2940
Å
Cell b
7.2940
Å
Cell c
8.4041
Å
α angle
98.34
°
β angle
98.34
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pm2ZrSe6
Rb
3.00 · 25.0%
Pm
2.00 · 16.7%
Zr
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.5623
eV/atom
Corrected total energy
-60.6437
eV
Raw total energy
-60.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8354
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb2ZrSe3 RbPmSe2 ZrSe

Computed at

2022-06-29 13:00:15.170374

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: agm004636331).

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 agm004636331
data_agm004636331
_cell_length_a     7.29395
_cell_length_b     7.29395
_cell_length_c     8.40407
_cell_angle_alpha  98.34491
_cell_angle_beta   98.34491
_cell_angle_gamma  120.00640
_cell_volume       370.51150
_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 0.17094 0.82906 0.50000 1.00000
  Rb2 Rb 0.82906 0.17094 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.33379 0.66621 0.00000 1.00000
  Pm2 Pm 0.66621 0.33379 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93411 0.61933 0.80218 1.00000
  Se2 Se 0.75223 0.75223 0.19931 1.00000
  Se3 Se 0.06589 0.38067 0.19782 1.00000
  Se4 Se 0.61933 0.93411 0.80218 1.00000
  Se5 Se 0.24777 0.24777 0.80069 1.00000
  Se6 Se 0.38067 0.06589 0.19782 1.00000
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