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NaAs2Rh

Alexandria ALEX

Alex-ID: agm002863992 · Space group: I-42d (#122)

Basic Information

Formula
NaAs2Rh
Alex-ID
agm002863992
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.17
ų
Cell a
7.5476
Å
Cell b
7.5476
Å
Cell c
6.0737
Å
α angle
51.59
°
β angle
51.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAs2Rh
Na
2.00 · 25.0%
As
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3484
eV/atom
Formation energy
-0.1492
eV/atom
Corrected total energy
-37.1325
eV
Raw total energy
-37.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
4.1854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na2As2Rh As2Rh

Computed at

2016-03-14 19:19:22

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: agm002863992).

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 agm002863992
data_agm002863992
_cell_length_a     7.54757
_cell_length_b     7.54757
_cell_length_c     6.07365
_cell_angle_alpha  51.58618
_cell_angle_beta   51.58618
_cell_angle_gamma  90.00000
_cell_volume       165.16523
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  As1 As 0.69613 0.12500 0.25000 1.00000
  As2 As 0.05387 0.62500 0.25000 1.00000
  As3 As 0.37500 0.30387 0.75000 1.00000
  As4 As 0.87500 0.94613 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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