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Rb4Nd3ZrSe8

Alexandria ALEX

Alex-ID: agm004721132 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Nd3ZrSe8
Alex-ID
agm004721132
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
508.06
ų
Cell a
8.5431
Å
Cell b
9.4323
Å
Cell c
8.5429
Å
α angle
116.94
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Nd3ZrSe8
Rb
4.00 · 25.0%
Nd
3.00 · 18.8%
Zr
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.5962
eV/atom
Corrected total energy
-80.2002
eV
Raw total energy
-80.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.0454
Total magnetisation
0.1278
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbNdSe2 Rb2ZrSe3 ZrSe

Computed at

2023-02-05 08:43:32.422151

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: agm004721132).

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 agm004721132
data_agm004721132
_cell_length_a     8.54309
_cell_length_b     9.43226
_cell_length_c     8.54291
_cell_angle_alpha  116.94214
_cell_angle_beta   120.00069
_cell_angle_gamma  90.00000
_cell_volume       508.05935
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22258 0.69704 0.97455 1.00000
  Se2 Se 0.22262 0.69708 0.44525 1.00000
  Se3 Se 0.26470 0.29419 0.52940 1.00000
  Se4 Se 0.75197 0.69704 0.97455 1.00000
  Se5 Se 0.24803 0.30296 0.02545 1.00000
  Se6 Se 0.73530 0.70581 0.47060 1.00000
  Se7 Se 0.77738 0.30292 0.55475 1.00000
  Se8 Se 0.77742 0.30296 0.02545 1.00000
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