Navigation

HEAS Data Platform · Materials Science Database

CaMg(CoH4)2

Alexandria ALEX

Alex-ID: agm007455207 · Space group: C2/m (#12)

Basic Information

Formula
CaMg(CoH4)2
Alex-ID
agm007455207
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.92
ų
Cell a
3.3906
Å
Cell b
4.7734
Å
Cell c
6.7787
Å
α angle
109.41
°
β angle
90.10
°
γ angle
110.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(CoH4)2
Ca
1.00 · 8.3%
Mg
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-47.5190
eV
Raw total energy
-47.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
3.1143
Total magnetisation
0.4108
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Ca3(CoH6)2 Mg3(CoH6)2 Co

Computed at

2024-03-26 08:45:49.291779

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: agm007455207).

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 agm007455207
data_agm007455207
_cell_length_a     3.39064
_cell_length_b     4.77341
_cell_length_c     6.77873
_cell_angle_alpha  109.40923
_cell_angle_beta   90.09630
_cell_angle_gamma  110.69365
_cell_volume       95.91598
_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 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.23078 0.46143 0.83086 1.00000
  Co2 Co 0.76922 0.53857 0.16914 1.00000
  H1 H 0.95498 0.91139 0.25750 1.00000
  H2 H 0.72754 0.45483 0.89077 1.00000
  H3 H 0.04502 0.08861 0.74250 1.00000
  H4 H 0.27246 0.54517 0.10923 1.00000
  H5 H 0.20967 0.42032 0.59722 1.00000
  H6 H 0.79033 0.57968 0.40278 1.00000
  H7 H 0.40344 0.80748 0.83799 1.00000
  H8 H 0.59656 0.19252 0.16201 1.00000
Get direct link