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Zr5P2HC

Alexandria ALEX

Alex-ID: agm005158332 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Zr5P2HC
Alex-ID
agm005158332
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
285.71
ų
Cell a
3.5316
Å
Cell b
7.7618
Å
Cell c
10.7034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5P2HC
Zr
10.00 · 55.6%
P
4.00 · 22.2%
H
2.00 · 11.1%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-1.0238
eV/atom
Corrected total energy
-150.4758
eV
Raw total energy
-150.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Zr7P4 Zr3PC Zr14P9 Zr2H2C

Computed at

2023-01-07 21:34:41.248286

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: agm005158332).

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 agm005158332
data_agm005158332
_cell_length_a     3.53160
_cell_length_b     7.76182
_cell_length_c     10.70342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.14982
_cell_volume       285.70505
_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 0.33717 0.67434 0.01598 1.00000
  Zr2 Zr 0.69159 0.38317 0.87039 1.00000
  Zr3 Zr 0.50081 0.00162 0.76643 1.00000
  Zr4 Zr 0.30977 0.61953 0.66581 1.00000
  Zr5 Zr 0.97094 0.94187 0.52234 1.00000
  Zr6 Zr 0.66283 0.32566 0.51598 1.00000
  Zr7 Zr 0.30841 0.61683 0.37039 1.00000
  Zr8 Zr 0.49919 0.99838 0.26643 1.00000
  Zr9 Zr 0.69023 0.38047 0.16581 1.00000
  Zr10 Zr 0.02906 0.05813 0.02234 1.00000
  P1 P 0.87858 0.75716 0.83966 1.00000
  P2 P 0.12381 0.24762 0.69235 1.00000
  P3 P 0.12142 0.24284 0.33966 1.00000
  P4 P 0.87619 0.75238 0.19235 1.00000
  H1 H 0.56185 0.12369 0.93206 1.00000
  H2 H 0.43815 0.87631 0.43206 1.00000
  C1 C 0.81658 0.63316 0.51895 1.00000
  C2 C 0.18342 0.36684 0.01895 1.00000
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