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Zr6HRh2

Alexandria ALEX

Alex-ID: agm006470873 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr6HRh2
Alex-ID
agm006470873
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
343.29
ų
Cell a
6.3028
Å
Cell b
5.8310
Å
Cell c
10.8774
Å
α angle
59.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6HRh2
Zr
12.00 · 66.7%
H
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.4179
eV/atom
Corrected total energy
-145.9853
eV
Raw total energy
-145.9853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3913_spg14

Decomposition

Zr2Rh ZrH2 Zr

Computed at

2024-03-02 16:49:07.648582

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: agm006470873).

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 agm006470873
data_agm006470873
_cell_length_a     6.30285
_cell_length_b     5.83100
_cell_length_c     10.87737
_cell_angle_alpha  59.17493
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.29168
_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 0.53518 0.91479 0.75036 1.00000
  Zr2 Zr 0.80739 0.18456 0.44968 1.00000
  Zr3 Zr 0.79463 0.58126 0.05278 1.00000
  Zr4 Zr 0.29463 0.41874 0.44722 1.00000
  Zr5 Zr 0.30739 0.81544 0.05032 1.00000
  Zr6 Zr 0.03518 0.08521 0.74964 1.00000
  Zr7 Zr 0.46482 0.08521 0.24964 1.00000
  Zr8 Zr 0.19261 0.81544 0.55032 1.00000
  Zr9 Zr 0.20537 0.41874 0.94722 1.00000
  Zr10 Zr 0.70537 0.58126 0.55278 1.00000
  Zr11 Zr 0.69261 0.18456 0.94968 1.00000
  Zr12 Zr 0.96482 0.91479 0.25036 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.11380 0.36501 0.24601 1.00000
  Rh2 Rh 0.61380 0.63499 0.25399 1.00000
  Rh3 Rh 0.38620 0.36501 0.74601 1.00000
  Rh4 Rh 0.88620 0.63499 0.75399 1.00000
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