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Na2Sr4Ir

Alexandria ALEX

Alex-ID: agm005990804 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2Sr4Ir
Alex-ID
agm005990804
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
597.71
ų
Cell a
7.6997
Å
Cell b
8.9477
Å
Cell c
9.1546
Å
α angle
108.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr4Ir
Na
4.00 · 28.6%
Sr
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-36.9667
eV
Raw total energy
-36.9667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

Sr4Ir Na

Computed at

2023-10-14 00:27:51

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: agm005990804).

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 agm005990804
data_agm005990804
_cell_length_a     7.69968
_cell_length_b     8.94767
_cell_length_c     9.15464
_cell_angle_alpha  108.61306
_cell_angle_beta   90.00126
_cell_angle_gamma  90.00075
_cell_volume       597.71311
_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 0.24998 0.29343 0.19224 1.00000
  Na2 Na 0.75002 0.70657 0.80776 1.00000
  Na3 Na 0.75002 0.01778 0.67317 1.00000
  Na4 Na 0.24998 0.98222 0.32683 1.00000
  Sr1 Sr 0.49710 0.34293 0.58819 1.00000
  Sr2 Sr 0.25001 0.62493 0.96503 1.00000
  Sr3 Sr 0.74999 0.37507 0.03497 1.00000
  Sr4 Sr 0.00290 0.34293 0.58819 1.00000
  Sr5 Sr 0.74998 0.02944 0.22031 1.00000
  Sr6 Sr 0.99710 0.65707 0.41181 1.00000
  Sr7 Sr 0.50290 0.65707 0.41181 1.00000
  Sr8 Sr 0.25002 0.97056 0.77969 1.00000
  Ir1 Ir 0.25000 0.62155 0.64771 1.00000
  Ir2 Ir 0.75000 0.37845 0.35229 1.00000
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