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BaNaSr5Ca2

Alexandria ALEX

Alex-ID: agm005161771 · Space group: Cmc2_1 (#36)

Basic Information

Formula
BaNaSr5Ca2
Alex-ID
agm005161771
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
924.03
ų
Cell a
4.1465
Å
Cell b
10.7769
Å
Cell c
21.0715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaSr5Ca2
Ba
2.00 · 11.1%
Na
2.00 · 11.1%
Sr
10.00 · 55.6%
Ca
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0620
eV/atom
Corrected total energy
-30.2708
eV
Raw total energy
-30.2708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_271_spg36

Decomposition

BaNa Ca Sr

Computed at

2023-01-16 12:51:19.351046

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: agm005161771).

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 agm005161771
data_agm005161771
_cell_length_a     4.14654
_cell_length_b     10.77694
_cell_length_c     21.07151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.09173
_cell_volume       924.03399
_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
  Ba1 Ba 0.61299 0.22598 0.93759 1.00000
  Ba2 Ba 0.38701 0.77402 0.43759 1.00000
  Na1 Na 0.82972 0.65944 0.57766 1.00000
  Na2 Na 0.17028 0.34056 0.07766 1.00000
  Sr1 Sr 0.31816 0.63632 0.97373 1.00000
  Sr2 Sr 0.76046 0.52092 0.80533 1.00000
  Sr3 Sr 0.57639 0.15279 0.74472 1.00000
  Sr4 Sr 0.39629 0.79259 0.70522 1.00000
  Sr5 Sr 0.02435 0.04870 0.56912 1.00000
  Sr6 Sr 0.68184 0.36368 0.47373 1.00000
  Sr7 Sr 0.23954 0.47908 0.30533 1.00000
  Sr8 Sr 0.42361 0.84721 0.24472 1.00000
  Sr9 Sr 0.60371 0.20741 0.20522 1.00000
  Sr10 Sr 0.97565 0.95130 0.06912 1.00000
  Ca1 Ca 0.95069 0.90137 0.86603 1.00000
  Ca2 Ca 0.20538 0.41076 0.64458 1.00000
  Ca3 Ca 0.04931 0.09863 0.36603 1.00000
  Ca4 Ca 0.79462 0.58924 0.14458 1.00000
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