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Na2Sr2Ca5Ac

Alexandria ALEX

Alex-ID: agm005143096 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Sr2Ca5Ac
Alex-ID
agm005143096
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
888.27
ų
Cell a
5.6224
Å
Cell b
12.5693
Å
Cell c
12.5693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr2Ca5Ac
Na
4.00 · 20.0%
Sr
4.00 · 20.0%
Ca
10.00 · 50.0%
Ac
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.1080
eV/atom
Corrected total energy
-38.1114
eV
Raw total energy
-38.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1380
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Na Ca Sr Ac

Computed at

2022-07-15 01:19:17.780001

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: agm005143096).

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 agm005143096
data_agm005143096
_cell_length_a     5.62242
_cell_length_b     12.56930
_cell_length_c     12.56930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       888.27134
_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 0.12131 0.62131 1.00000
  Na2 Na 0.00000 0.87869 0.37869 1.00000
  Na3 Na 0.00000 0.62131 0.87869 1.00000
  Na4 Na 0.00000 0.37869 0.12131 1.00000
  Sr1 Sr 0.00000 0.67555 0.17555 1.00000
  Sr2 Sr 0.00000 0.32445 0.82445 1.00000
  Sr3 Sr 0.00000 0.17555 0.32445 1.00000
  Sr4 Sr 0.00000 0.82445 0.67555 1.00000
  Ca1 Ca 0.50000 0.20382 0.07031 1.00000
  Ca2 Ca 0.50000 0.79618 0.92969 1.00000
  Ca3 Ca 0.50000 0.07031 0.79618 1.00000
  Ca4 Ca 0.50000 0.70382 0.42969 1.00000
  Ca5 Ca 0.50000 0.92969 0.20382 1.00000
  Ca6 Ca 0.50000 0.29618 0.57031 1.00000
  Ca7 Ca 0.50000 0.57031 0.70382 1.00000
  Ca8 Ca 0.50000 0.42969 0.29618 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
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