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Ca2MgH2

Alexandria ALEX

Alex-ID: agm073028565 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca2MgH2
Alex-ID
agm073028565
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
242.55
ų
Cell a
3.6174
Å
Cell b
3.6174
Å
Cell c
21.4037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgH2
Ca
4.00 · 40.0%
Mg
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-26.1585
eV
Raw total energy
-26.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1370
eV
DOS at Fermi level
4.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_359_spg194

Decomposition

CaMg2 Ca CaH2

Computed at

2024-10-28 21:29:31

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: agm073028565).

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 agm073028565
data_agm073028565
_cell_length_a     3.61737
_cell_length_b     3.61737
_cell_length_c     21.40368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.55167
_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 0.33333 0.66667 0.88314 1.00000
  Ca2 Ca 0.66667 0.33333 0.11686 1.00000
  Ca3 Ca 0.66667 0.33333 0.38314 1.00000
  Ca4 Ca 0.33333 0.66667 0.61686 1.00000
  Mg1 Mg 0.33333 0.66667 0.25000 1.00000
  Mg2 Mg 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.07460 1.00000
  H2 H 0.00000 0.00000 0.92540 1.00000
  H3 H 0.00000 0.00000 0.57460 1.00000
  H4 H 0.00000 0.00000 0.42540 1.00000
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