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Zr5MnHAu2

Alexandria ALEX

Alex-ID: agm006894212 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Zr5MnHAu2
Alex-ID
agm006894212
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
333.13
ų
Cell a
8.0127
Å
Cell b
8.0127
Å
Cell c
10.3941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5MnHAu2
Zr
10.00 · 55.6%
Mn
2.00 · 11.1%
H
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-128.9928
eV
Raw total energy
-128.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.6793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Zr2Au ZrMn2 ZrH2

Computed at

2024-03-16 11:36:31.784164

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: agm006894212).

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 agm006894212
data_agm006894212
_cell_length_a     8.01272
_cell_length_b     8.01272
_cell_length_c     10.39412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.05379
_cell_volume       333.12811
_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 0.16394 0.83606 0.97807 1.00000
  Zr2 Zr 0.83375 0.16625 0.09074 1.00000
  Zr3 Zr 0.03165 0.96835 0.28615 1.00000
  Zr4 Zr 0.23249 0.76751 0.29874 1.00000
  Zr5 Zr 0.51385 0.48615 0.53037 1.00000
  Zr6 Zr 0.83606 0.16394 0.47807 1.00000
  Zr7 Zr 0.16625 0.83375 0.59074 1.00000
  Zr8 Zr 0.96835 0.03165 0.78615 1.00000
  Zr9 Zr 0.76751 0.23249 0.79874 1.00000
  Zr10 Zr 0.48615 0.51385 0.03037 1.00000
  Mn1 Mn 0.66868 0.33132 0.43125 1.00000
  Mn2 Mn 0.33132 0.66868 0.93125 1.00000
  H1 H 0.97270 0.02730 0.09715 1.00000
  H2 H 0.02730 0.97270 0.59715 1.00000
  Au1 Au 0.64587 0.35413 0.16872 1.00000
  Au2 Au 0.40768 0.59232 0.29485 1.00000
  Au3 Au 0.35413 0.64587 0.66872 1.00000
  Au4 Au 0.59232 0.40768 0.79485 1.00000
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