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Na(As3Ir)4

Alexandria ALEX

Alex-ID: agm006011663 · Space group: Im-3 (#204)

Basic Information

Formula
Na(As3Ir)4
Alex-ID
agm006011663
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
323.40
ų
Cell a
7.4895
Å
Cell b
7.4895
Å
Cell c
7.4895
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(As3Ir)4
Na
1.00 · 5.9%
As
12.00 · 70.6%
Ir
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.4235
eV/atom
Corrected total energy
-99.7562
eV
Raw total energy
-99.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_97_spg204

Decomposition

As3Ir As2Ir NaAs

Computed at

2023-08-07 16:28:35.561686

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: agm006011663).

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 agm006011663
data_agm006011663
_cell_length_a     7.48952
_cell_length_b     7.48951
_cell_length_c     7.48951
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47125
_cell_angle_gamma  109.47126
_cell_volume       323.39891
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.85364 0.34729 0.20093 1.00000
  As2 As 0.34729 0.49364 0.14636 1.00000
  As3 As 0.79907 0.14636 0.65271 1.00000
  As4 As 0.34729 0.20093 0.85364 1.00000
  As5 As 0.20093 0.85364 0.34729 1.00000
  As6 As 0.65271 0.50636 0.85364 1.00000
  As7 As 0.49364 0.14636 0.34729 1.00000
  As8 As 0.50636 0.85364 0.65271 1.00000
  As9 As 0.65271 0.79907 0.14636 1.00000
  As10 As 0.85364 0.65271 0.50636 1.00000
  As11 As 0.14636 0.34729 0.49365 1.00000
  As12 As 0.14636 0.65271 0.79907 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
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