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Na2AsRh

Alexandria ALEX

Alex-ID: agm005775813 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Na2AsRh
Alex-ID
agm005775813
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
192.49
ų
Cell a
4.0556
Å
Cell b
4.0555
Å
Cell c
11.7031
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AsRh
Na
4.00 · 50.0%
As
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.3846
eV/atom
Corrected total energy
-32.3546
eV
Raw total energy
-32.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9203_spg129

Decomposition

Na2As7Rh12 Na3As Rh

Computed at

2023-07-12 07:06:27.879354

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: agm005775813).

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 agm005775813
data_agm005775813
_cell_length_a     4.05556
_cell_length_b     4.05552
_cell_length_c     11.70306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00634
_cell_angle_gamma  90.00000
_cell_volume       192.48528
_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 0.75002 0.25000 0.28318 1.00000
  Na2 Na 0.24998 0.75000 0.71682 1.00000
  Na3 Na 0.75003 0.25000 0.90677 1.00000
  Na4 Na 0.24997 0.75000 0.09323 1.00000
  As1 As 0.74997 0.25000 0.62321 1.00000
  As2 As 0.25003 0.75000 0.37679 1.00000
  Rh1 Rh 0.24992 0.25000 0.50000 1.00000
  Rh2 Rh 0.75008 0.75000 0.50000 1.00000
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