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Ca(MgH4)2

Alexandria ALEX

Alex-ID: agm006409012 · Space group: Immm (#71)

Basic Information

Formula
Ca(MgH4)2
Alex-ID
agm006409012
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.79
ų
Cell a
3.1529
Å
Cell b
5.7641
Å
Cell c
6.4456
Å
α angle
116.56
°
β angle
104.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(MgH4)2
H
8.00 · 72.7%
Ca
1.00 · 9.1%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.1589
eV/atom
Corrected total energy
-32.8567
eV
Raw total energy
-32.8567
eV

Electronic Structure

Indirect band gap
0.9172
eV
Direct band gap
0.9420
eV
DOS at Fermi level
-0.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2069_spg12

Decomposition

MgH6 Ca19(Mg4H27)2 MgH2

Computed at

2023-12-26 23:39:28

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: agm006409012).

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 agm006409012
data_agm006409012
_cell_length_a     3.15293
_cell_length_b     5.76413
_cell_length_c     6.44560
_cell_angle_alpha  116.56049
_cell_angle_beta   104.15702
_cell_angle_gamma  90.00000
_cell_volume       100.78584
_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
  H1 H 0.66110 0.86451 0.32221 1.00000
  H2 H 0.33889 0.54230 0.67779 1.00000
  H3 H 0.13440 0.13440 0.26880 1.00000
  H4 H 0.00000 0.43384 0.00000 1.00000
  H5 H 0.86560 0.86560 0.73120 1.00000
  H6 H 0.66111 0.45770 0.32221 1.00000
  H7 H 0.33890 0.13549 0.67779 1.00000
  H8 H 1.00000 0.56616 1.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.22905 0.72905 0.45810 1.00000
  Mg2 Mg 0.77095 0.27095 0.54190 1.00000
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