Navigation

HEAS Data Platform · Materials Science Database

ZrMn(H3Os)2

Alexandria ALEX

Alex-ID: agm007707487 · Space group: C2/c (#15)

Basic Information

Formula
ZrMn(H3Os)2
Alex-ID
agm007707487
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.18
ų
Cell a
5.6750
Å
Cell b
5.6750
Å
Cell c
5.4530
Å
α angle
86.48
°
β angle
86.48
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn(H3Os)2
Zr
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-119.8763
eV
Raw total energy
-119.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
8.3894
Total magnetisation
1.2624
μB

Additional Information

Prototype ID

ABC2D6_494_spg15

Decomposition

ZrMnH5 Os H2

Computed at

2024-03-05 17:33:34.347311

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: agm007707487).

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 agm007707487
data_agm007707487
_cell_length_a     5.67504
_cell_length_b     5.67504
_cell_length_c     5.45303
_cell_angle_alpha  86.47729
_cell_angle_beta   86.47729
_cell_angle_gamma  112.56184
_cell_volume       161.18324
_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 0.67458 0.32542 0.75000 1.00000
  Zr2 Zr 0.32542 0.67458 0.25000 1.00000
  Mn1 Mn 0.19234 0.80766 0.75000 1.00000
  Mn2 Mn 0.80766 0.19234 0.25000 1.00000
  H1 H 0.39124 0.93701 0.94022 1.00000
  H2 H 0.06299 0.60876 0.55978 1.00000
  H3 H 0.60876 0.06299 0.05978 1.00000
  H4 H 0.93701 0.39124 0.44022 1.00000
  H5 H 0.62677 0.68049 0.91599 1.00000
  H6 H 0.31951 0.37323 0.58401 1.00000
  H7 H 0.37323 0.31951 0.08401 1.00000
  H8 H 0.68049 0.62677 0.41599 1.00000
  H9 H 0.45582 0.79887 0.59321 1.00000
  H10 H 0.20113 0.54418 0.90679 1.00000
  H11 H 0.54418 0.20113 0.40679 1.00000
  H12 H 0.79887 0.45582 0.09321 1.00000
  Os1 Os 0.87325 0.78524 0.12521 1.00000
  Os2 Os 0.21476 0.12675 0.37479 1.00000
  Os3 Os 0.12675 0.21476 0.87479 1.00000
  Os4 Os 0.78524 0.87325 0.62521 1.00000
Get direct link