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ZrPBr

Alexandria ALEX

Alex-ID: agm004363327 · Space group: Fmm2 (#42)

Basic Information

Formula
ZrPBr
Alex-ID
agm004363327
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
76.34
ų
Cell a
7.2169
Å
Cell b
7.1373
Å
Cell c
3.3664
Å
α angle
77.76
°
β angle
75.12
°
γ angle
27.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPBr
Br
1.00 · 33.3%
P
1.00 · 33.3%
Zr
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5715
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-17.7308
eV
Raw total energy
-17.7308
eV

Electronic Structure

Indirect band gap
0.3662
eV
Direct band gap
0.5960
eV
DOS at Fermi level
0.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_161_spg42

Decomposition

ZrP2 ZrP ZrBr4

Computed at

2023-03-16 05:43:36.022959

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: agm004363327).

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 agm004363327
data_agm004363327
_cell_length_a     7.21691
_cell_length_b     7.13727
_cell_length_c     3.36635
_cell_angle_alpha  77.75804
_cell_angle_beta   75.12255
_cell_angle_gamma  27.11941
_cell_volume       76.33943
_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
  Br1 Br 0.96134 0.96134 0.03866 1.00000
  P1 P 0.72410 0.72410 0.27590 1.00000
  Zr1 Zr 0.31456 0.31456 0.68544 1.00000
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