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Na4Sr8Ca

Alexandria ALEX

Alex-ID: agm097368700 · Space group: Pm (#6)

Basic Information

Formula
Na4Sr8Ca
Alex-ID
agm097368700
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
643.77
ų
Cell a
4.1839
Å
Cell b
12.5885
Å
Cell c
13.9175
Å
α angle
61.43
°
β angle
89.89
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr8Ca
Na
4.00 · 30.8%
Sr
8.00 · 61.5%
Ca
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-20.1748
eV
Raw total energy
-20.1748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
11.4777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1778_spg6

Decomposition

Na Sr Ca

Computed at

2025-06-16 20:45:15

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: agm097368700).

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 agm097368700
data_agm097368700
_cell_length_a     4.18394
_cell_length_b     12.58853
_cell_length_c     13.91745
_cell_angle_alpha  61.42955
_cell_angle_beta   89.88883
_cell_angle_gamma  89.95018
_cell_volume       643.76568
_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 0.18964 0.76684 0.99881 1.00000
  Na2 Na 0.19383 0.54597 0.92704 1.00000
  Na3 Na 0.69152 0.39113 0.53250 1.00000
  Na4 Na 0.19008 0.15665 0.46203 1.00000
  Sr1 Sr 0.19215 0.20049 0.14697 1.00000
  Sr2 Sr 0.19118 0.68548 0.30241 1.00000
  Sr3 Sr 0.19405 0.61786 0.61725 1.00000
  Sr4 Sr 0.19445 0.10593 0.77324 1.00000
  Sr5 Sr 0.69189 0.92037 0.38994 1.00000
  Sr6 Sr 0.69145 0.45472 0.20817 1.00000
  Sr7 Sr 0.69450 0.33212 0.85702 1.00000
  Sr8 Sr 0.69399 0.84641 0.71725 1.00000
  Ca1 Ca 0.69128 0.97603 0.06739 1.00000
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