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Ca4NiH2

Alexandria ALEX

Alex-ID: agm096777558 · Space group: Amm2 (#38)

Basic Information

Formula
Ca4NiH2
Alex-ID
agm096777558
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.60
ų
Cell a
3.6693
Å
Cell b
6.4502
Å
Cell c
7.4722
Å
α angle
89.91
°
β angle
90.01
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4NiH2
Ca
4.00 · 57.1%
Ni
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-21.7608
eV
Raw total energy
-21.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
4.2145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4557_spg5

Decomposition

Ca2Ni Ca CaH2

Computed at

2025-04-10 19:44:33

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: agm096777558).

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 agm096777558
data_agm096777558
_cell_length_a     3.66926
_cell_length_b     6.45019
_cell_length_c     7.47224
_cell_angle_alpha  89.91055
_cell_angle_beta   90.00800
_cell_angle_gamma  106.45735
_cell_volume       169.60288
_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 0.81553 0.13081 0.81177 1.00000
  Ca2 Ca 0.81615 0.13186 0.33099 1.00000
  Ca3 Ca 0.53710 0.57519 0.57243 1.00000
  Ca4 Ca 0.08843 0.67711 0.07207 1.00000
  Ni1 Ni 0.40605 0.31162 0.07051 1.00000
  H1 H 0.90721 0.31376 0.07074 1.00000
  H2 H 0.92953 0.35964 0.57149 1.00000
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