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Zr2P2H5

Alexandria ALEX

Alex-ID: agm007133899 · Space group: Cc (#9)

Basic Information

Formula
Zr2P2H5
Alex-ID
agm007133899
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
195.18
ų
Cell a
6.2008
Å
Cell b
6.2008
Å
Cell c
6.8368
Å
α angle
88.12
°
β angle
88.12
°
γ angle
47.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2P2H5
Zr
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3261
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-95.1409
eV
Raw total energy
-95.1409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3831
eV
DOS at Fermi level
3.4140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2143_spg9

Decomposition

ZrPH H2

Computed at

2024-08-14 02:58:14.249773

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: agm007133899).

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 agm007133899
data_agm007133899
_cell_length_a     6.20084
_cell_length_b     6.20084
_cell_length_c     6.83684
_cell_angle_alpha  88.11937
_cell_angle_beta   88.11937
_cell_angle_gamma  47.98226
_cell_volume       195.17695
_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
  Zr1 Zr 0.27250 0.25255 0.00880 1.00000
  Zr2 Zr 0.25255 0.27250 0.50880 1.00000
  Zr3 Zr 0.85408 0.18026 0.75469 1.00000
  Zr4 Zr 0.18026 0.85408 0.25469 1.00000
  P1 P 0.72870 0.46241 0.39693 1.00000
  P2 P 0.84658 0.84530 0.51839 1.00000
  P3 P 0.46241 0.72870 0.89693 1.00000
  P4 P 0.84530 0.84658 0.01839 1.00000
  H1 H 0.90764 0.81705 0.74319 1.00000
  H2 H 0.03663 0.35777 0.76441 1.00000
  H3 H 0.81705 0.90764 0.24319 1.00000
  H4 H 0.35777 0.03663 0.26441 1.00000
  H5 H 0.98805 0.20029 0.03692 1.00000
  H6 H 0.31723 0.42169 0.25425 1.00000
  H7 H 0.20029 0.98805 0.53692 1.00000
  H8 H 0.42169 0.31723 0.75425 1.00000
  H9 H 0.25911 0.75310 0.77138 1.00000
  H10 H 0.75310 0.25911 0.27138 1.00000
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