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Ba2ZrP

Alexandria ALEX

Alex-ID: agm004044992 · Space group: Cm (#8)

Basic Information

Formula
Ba2ZrP
Alex-ID
agm004044992
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.31
ų
Cell a
4.6169
Å
Cell b
4.6169
Å
Cell c
9.4121
Å
α angle
76.79
°
β angle
76.79
°
γ angle
54.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrP
Ba
2.00 · 50.0%
Zr
1.00 · 25.0%
P
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3611
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-19.2793
eV
Raw total energy
-19.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
4.1277
Total magnetisation
0.6389
μB

Additional Information

Prototype ID

ABC2_246_spg8

Decomposition

Ba2P Zr14P9 Ba

Computed at

2023-03-17 02:59:54.805377

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: agm004044992).

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 agm004044992
data_agm004044992
_cell_length_a     4.61694
_cell_length_b     4.61694
_cell_length_c     9.41210
_cell_angle_alpha  76.78641
_cell_angle_beta   76.78641
_cell_angle_gamma  54.74172
_cell_volume       158.30561
_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 0.97464 0.97464 0.09589 1.00000
  Ba2 Ba 0.80778 0.80778 0.65377 1.00000
  Zr1 Zr 0.19985 0.19985 0.37513 1.00000
  P1 P 0.51773 0.51773 0.37520 1.00000
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