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BaCa2ZnO4

Alexandria ALEX

Alex-ID: agm004775498 · Space group: Cmcm (#63)

Basic Information

Formula
BaCa2ZnO4
Alex-ID
agm004775498
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.43
ų
Cell a
3.4940
Å
Cell b
6.1838
Å
Cell c
11.8901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2ZnO4
Ba
2.00 · 12.5%
Ca
4.00 · 25.0%
Zn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.8060
eV/atom
Corrected total energy
-98.9713
eV
Raw total energy
-93.3530
eV

Electronic Structure

Indirect band gap
3.0185
eV
Direct band gap
3.0185
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

BaZnO2 CaO

Computed at

2022-07-18 15:17:26.524011

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: agm004775498).

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 agm004775498
data_agm004775498
_cell_length_a     3.49398
_cell_length_b     6.18376
_cell_length_c     11.89012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41019
_cell_volume       246.43194
_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 0.10621 0.21242 0.75000 1.00000
  Ba2 Ba 0.89379 0.78758 0.25000 1.00000
  Ca1 Ca 0.37000 0.73999 0.54336 1.00000
  Ca2 Ca 0.63000 0.26001 0.04336 1.00000
  Ca3 Ca 0.63000 0.26001 0.45664 1.00000
  Ca4 Ca 0.37000 0.73999 0.95664 1.00000
  Zn1 Zn 0.83684 0.67367 0.75000 1.00000
  Zn2 Zn 0.16316 0.32633 0.25000 1.00000
  O1 O 0.26102 0.52203 0.11713 1.00000
  O2 O 0.73898 0.47797 0.61713 1.00000
  O3 O 0.73898 0.47797 0.88287 1.00000
  O4 O 0.26102 0.52203 0.38287 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42624 0.85247 0.75000 1.00000
  O8 O 0.57376 0.14753 0.25000 1.00000
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