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NaRhAuSe3

Alexandria ALEX

Alex-ID: agm005033802 · Space group: P2_1/m (#11)

Basic Information

Formula
NaRhAuSe3
Alex-ID
agm005033802
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
274.49
ų
Cell a
3.8054
Å
Cell b
7.5993
Å
Cell c
9.5043
Å
α angle
92.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRhAuSe3
Na
2.00 · 16.7%
Rh
2.00 · 16.7%
Au
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-49.9664
eV
Raw total energy
-49.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0769
eV
DOS at Fermi level
7.5173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_408_spg11

Decomposition

RhSe2 NaAuSe

Computed at

2022-07-06 07:10:15.750819

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: agm005033802).

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 agm005033802
data_agm005033802
_cell_length_a     3.80542
_cell_length_b     7.59929
_cell_length_c     9.50428
_cell_angle_alpha  92.91304
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.49412
_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
  Na1 Na 0.25000 0.13613 0.22592 1.00000
  Na2 Na 0.75000 0.86387 0.77408 1.00000
  Rh1 Rh 0.25000 0.65527 0.12777 1.00000
  Rh2 Rh 0.75000 0.34473 0.87223 1.00000
  Au1 Au 0.25000 0.11251 0.54925 1.00000
  Au2 Au 0.75000 0.88749 0.45075 1.00000
  Se1 Se 0.75000 0.86353 0.09501 1.00000
  Se2 Se 0.25000 0.13647 0.90499 1.00000
  Se3 Se 0.25000 0.67982 0.38585 1.00000
  Se4 Se 0.75000 0.32018 0.61415 1.00000
  Se5 Se 0.75000 0.43341 0.13246 1.00000
  Se6 Se 0.25000 0.56659 0.86754 1.00000
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