Navigation

HEAS Data Platform · Materials Science Database

Ba4CaZn2

Alexandria ALEX

Alex-ID: agm096586972 · Space group: Pm (#6)

Basic Information

Formula
Ba4CaZn2
Alex-ID
agm096586972
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
342.22
ų
Cell a
4.8695
Å
Cell b
6.7478
Å
Cell c
10.5150
Å
α angle
97.91
°
β angle
89.96
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CaZn2
Ba
4.00 · 57.1%
Ca
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-12.1585
eV
Raw total energy
-12.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
8.2326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

CaZn Ba2Zn Ba

Computed at

2025-04-10 15:29:41

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: agm096586972).

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 agm096586972
data_agm096586972
_cell_length_a     4.86945
_cell_length_b     6.74782
_cell_length_c     10.51498
_cell_angle_alpha  97.90903
_cell_angle_beta   89.96416
_cell_angle_gamma  89.99073
_cell_volume       342.21663
_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 0.35849 0.55504 0.25627 1.00000
  Ba2 Ba 0.35704 0.88236 0.64534 1.00000
  Ba3 Ba 0.85742 0.08711 0.36007 1.00000
  Ba4 Ba 0.85680 0.44568 0.84062 1.00000
  Ca1 Ca 0.35634 0.00297 0.03297 1.00000
  Zn1 Zn 0.85629 0.94767 0.86454 1.00000
  Zn2 Zn 0.85761 0.57918 0.50020 1.00000
Get direct link