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Ba(CaZn)2

Alexandria ALEX

Alex-ID: agm032171679 · Space group: Cmmm (#65)

Basic Information

Formula
Ba(CaZn)2
Alex-ID
agm032171679
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.92
ų
Cell a
8.7627
Å
Cell b
8.7627
Å
Cell c
4.4856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CaZn)2
Ba
1.00 · 20.0%
Ca
2.00 · 40.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-9.3707
eV
Raw total energy
-9.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.2670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_114_spg10

Decomposition

CaZn Ba

Computed at

2025-04-15 16:32:00

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: agm032171679).

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 agm032171679
data_agm032171679
_cell_length_a     8.76271
_cell_length_b     8.76271
_cell_length_c     4.48558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.63129
_cell_volume       168.91590
_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 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.83991 0.16009 0.00000 1.00000
  Ca2 Ca 0.16009 0.83991 0.00000 1.00000
  Zn1 Zn 0.29244 0.70756 0.50000 1.00000
  Zn2 Zn 0.70756 0.29244 0.50000 1.00000
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