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NaSr2LiCa

Alexandria ALEX

Alex-ID: agm005010795 · Space group: Imm2 (#44)

Basic Information

Formula
NaSr2LiCa
Alex-ID
agm005010795
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
219.49
ų
Cell a
3.9468
Å
Cell b
6.1427
Å
Cell c
9.7616
Å
α angle
108.34
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2LiCa
Na
1.00 · 20.0%
Sr
2.00 · 40.0%
Li
1.00 · 20.0%
Ca
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-8.0601
eV
Raw total energy
-8.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0752
eV
DOS at Fermi level
4.3471
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1698_spg44

Decomposition

Na Ca Sr Li2Ca

Computed at

2022-07-04 12:35:50.567736

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: agm005010795).

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 agm005010795
data_agm005010795
_cell_length_a     3.94675
_cell_length_b     6.14268
_cell_length_c     9.76165
_cell_angle_alpha  108.33870
_cell_angle_beta   101.66308
_cell_angle_gamma  90.00000
_cell_volume       219.48534
_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 0.69663 0.69663 0.39326 1.00000
  Sr1 Sr 0.28009 0.28009 0.56019 1.00000
  Sr2 Sr 0.90999 0.90999 0.81999 1.00000
  Li1 Li 0.59538 0.09538 0.19075 1.00000
  Ca1 Ca 0.50098 0.50098 0.00195 1.00000
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