Navigation

HEAS Data Platform · Materials Science Database

Sr2CoNiH

Alexandria ALEX

Alex-ID: agm007185488 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sr2CoNiH
Alex-ID
agm007185488
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.56
ų
Cell a
4.0344
Å
Cell b
6.5308
Å
Cell c
8.8068
Å
α angle
70.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CoNiH
Sr
4.00 · 40.0%
Co
2.00 · 20.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-39.2337
eV
Raw total energy
-39.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.8165
Total magnetisation
2.4303
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Sr6Ni SrNi SrH2 Co

Computed at

2024-06-24 12:01:04.477662

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: agm007185488).

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 agm007185488
data_agm007185488
_cell_length_a     4.03440
_cell_length_b     6.53081
_cell_length_c     8.80676
_cell_angle_alpha  70.37484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.56009
_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
  Sr1 Sr 0.25000 0.27884 0.91406 1.00000
  Sr2 Sr 0.25000 0.25861 0.45366 1.00000
  Sr3 Sr 0.75000 0.72116 0.08594 1.00000
  Sr4 Sr 0.75000 0.74139 0.54634 1.00000
  Co1 Co 0.75000 0.11840 0.21891 1.00000
  Co2 Co 0.25000 0.88160 0.78109 1.00000
  Ni1 Ni 0.75000 0.05655 0.73782 1.00000
  Ni2 Ni 0.25000 0.94345 0.26218 1.00000
  H1 H 0.75000 0.31899 0.66274 1.00000
  H2 H 0.25000 0.68101 0.33726 1.00000
Get direct link