Navigation

HEAS Data Platform · Materials Science Database

CaMnNiH6

Alexandria ALEX

Alex-ID: agm007016015 · Space group: Imma (#74)

Basic Information

Formula
CaMnNiH6
Alex-ID
agm007016015
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
138.66
ų
Cell a
5.8227
Å
Cell b
5.8227
Å
Cell c
5.8227
Å
α angle
121.23
°
β angle
119.60
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnNiH6
Ca
2.00 · 11.1%
Mn
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2608
eV/atom
Corrected total energy
-77.4831
eV
Raw total energy
-77.4831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.3661
Total magnetisation
3.6276
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

MnH2 CaH10 Ca(NiH3)2 Ca4(NiH4)3

Computed at

2024-03-26 05:02:25.096453

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: agm007016015).

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 agm007016015
data_agm007016015
_cell_length_a     5.82267
_cell_length_b     5.82267
_cell_length_c     5.82267
_cell_angle_alpha  121.23487
_cell_angle_beta   119.59990
_cell_angle_gamma  89.28449
_cell_volume       138.66077
_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
  Ca1 Ca 0.61706 0.86706 0.75000 1.00000
  Ca2 Ca 0.38294 0.13294 0.25000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.67836 0.42836 0.25000 1.00000
  H2 H 0.10917 0.85917 0.25000 1.00000
  H3 H 0.11787 0.84316 0.68978 1.00000
  H4 H 0.65337 0.42809 0.81022 1.00000
  H5 H 0.11787 0.42809 0.27471 1.00000
  H6 H 0.65337 0.84316 0.22529 1.00000
  H7 H 0.32164 0.57164 0.75000 1.00000
  H8 H 0.89083 0.14083 0.75000 1.00000
  H9 H 0.88213 0.15684 0.31022 1.00000
  H10 H 0.34663 0.57191 0.18978 1.00000
  H11 H 0.88213 0.57191 0.72529 1.00000
  H12 H 0.34663 0.15684 0.77471 1.00000
Get direct link