Navigation

HEAS Data Platform · Materials Science Database

Ca4CoH2

Alexandria ALEX

Alex-ID: agm096528890 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca4CoH2
Alex-ID
agm096528890
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
157.65
ų
Cell a
3.5835
Å
Cell b
5.0593
Å
Cell c
8.6953
Å
α angle
89.99
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4CoH2
Ca
4.00 · 57.1%
Co
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-22.2447
eV
Raw total energy
-22.2447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.6870
Total magnetisation
0.2075
μB

Additional Information

Prototype ID

AB2C4_3590_spg2

Decomposition

Ca Co CaH2

Computed at

2025-04-10 18:58:38

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: agm096528890).

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 agm096528890
data_agm096528890
_cell_length_a     3.58351
_cell_length_b     5.05934
_cell_length_c     8.69526
_cell_angle_alpha  89.98961
_cell_angle_beta   89.87213
_cell_angle_gamma  89.99526
_cell_volume       157.64655
_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 0.92429 0.14292 0.83596 1.00000
  Ca2 Ca 0.92461 0.14296 0.36686 1.00000
  Ca3 Ca 0.42559 0.64300 0.57459 1.00000
  Ca4 Ca 0.93978 0.64286 0.11424 1.00000
  Co1 Co 0.42901 0.14270 0.10418 1.00000
  H1 H 0.92976 0.14272 0.10272 1.00000
  H2 H 0.92696 0.64283 0.40144 1.00000
Get direct link