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Ba2ZrAs

Alexandria ALEX

Alex-ID: agm004340656 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2ZrAs
Alex-ID
agm004340656
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
148.62
ų
Cell a
4.3182
Å
Cell b
5.3066
Å
Cell c
7.0073
Å
α angle
67.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrAs
As
1.00 · 25.0%
Ba
2.00 · 50.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4152
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-18.1939
eV
Raw total energy
-18.1939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.9742
Total magnetisation
0.9320
μB

Additional Information

Prototype ID

ABC2_6936_spg38

Decomposition

Ba20As13 Zr3As Ba

Computed at

2022-09-10 09:45:19

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: agm004340656).

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 agm004340656
data_agm004340656
_cell_length_a     4.31824
_cell_length_b     5.30658
_cell_length_c     7.00729
_cell_angle_alpha  67.75382
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.62034
_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
  As1 As 0.50000 0.55951 0.75573 1.00000
  Ba1 Ba 0.00000 0.98206 0.91085 1.00000
  Ba2 Ba 0.50000 0.27677 0.32157 1.00000
  Zr1 Zr 0.00000 0.68167 0.51186 1.00000
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