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Ca2MgH

Alexandria ALEX

Alex-ID: agm073032425 · Space group: P-62m (#189)

Basic Information

Formula
Ca2MgH
Alex-ID
agm073032425
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
211.57
ų
Cell a
6.2781
Å
Cell b
6.2781
Å
Cell c
6.1982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgH
Ca
4.00 · 50.0%
Mg
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-19.0954
eV
Raw total energy
-19.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1205
eV
DOS at Fermi level
4.0122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

CaMg2 Ca CaH2

Computed at

2024-10-29 01:37:01

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: agm073032425).

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 agm073032425
data_agm073032425
_cell_length_a     6.27812
_cell_length_b     6.27812
_cell_length_c     6.19822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.57146
_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 0.00000 0.67889 0.50000 1.00000
  Ca2 Ca 0.67889 0.00000 0.50000 1.00000
  Ca3 Ca 0.32111 0.32111 0.50000 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.00000 1.00000
  H1 H 0.00000 0.00000 0.33898 1.00000
  H2 H 0.00000 0.00000 0.66102 1.00000
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