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HEAS Data Platform · Materials Science Database

BaZn2Ag

Alexandria ALEX

Alex-ID: agm005702943 · Space group: Pmmn (#59)

Basic Information

Formula
BaZn2Ag
Alex-ID
agm005702943
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
208.62
ų
Cell a
4.5778
Å
Cell b
6.3697
Å
Cell c
7.1546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2Ag
Ba
2.00 · 25.0%
Zn
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-16.1541
eV
Raw total energy
-16.1541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1023_spg11

Decomposition

BaZn5 Ba2ZnAg3

Computed at

2023-07-13 18:03:04.284672

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: agm005702943).

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 agm005702943
data_agm005702943
_cell_length_a     4.57782
_cell_length_b     6.36966
_cell_length_c     7.15456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.62102
_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 0.89542 0.00000 1.00000
  Ba2 Ba 0.00000 0.10458 0.50000 1.00000
  Zn1 Zn 0.00000 0.60939 0.70454 1.00000
  Zn2 Zn 0.50000 0.39061 0.79546 1.00000
  Zn3 Zn 0.00000 0.60939 0.29546 1.00000
  Zn4 Zn 0.50000 0.39061 0.20454 1.00000
  Ag1 Ag 0.50000 0.66000 0.50000 1.00000
  Ag2 Ag 0.00000 0.34000 0.00000 1.00000
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