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NaSrCa

Alexandria ALEX

Alex-ID: agm017409248 · Space group: Cmcm (#63)

Basic Information

Formula
NaSrCa
Alex-ID
agm017409248
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
264.91
ų
Cell a
9.8539
Å
Cell b
9.8539
Å
Cell c
6.2672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrCa
Na
2.00 · 33.3%
Sr
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-9.8369
eV
Raw total energy
-9.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_434_spg12

Decomposition

Na Sr Ca

Computed at

2025-04-16 20:11:07

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: agm017409248).

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 agm017409248
data_agm017409248
_cell_length_a     9.85386
_cell_length_b     9.85386
_cell_length_c     6.26718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.19411
_cell_volume       264.90945
_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 0.41481 0.58519 0.25000 1.00000
  Na2 Na 0.58519 0.41481 0.75000 1.00000
  Sr1 Sr 0.08459 0.91541 0.25000 1.00000
  Sr2 Sr 0.91541 0.08459 0.75000 1.00000
  Ca1 Ca 0.76159 0.23841 0.25000 1.00000
  Ca2 Ca 0.23841 0.76159 0.75000 1.00000
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