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CaMg2CrH6

Alexandria ALEX

Alex-ID: agm007695834 · Space group: R-3 (#148)

Basic Information

Formula
CaMg2CrH6
Alex-ID
agm007695834
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
104.87
ų
Cell a
4.7661
Å
Cell b
4.7655
Å
Cell c
6.0004
Å
α angle
66.60
°
β angle
66.62
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2CrH6
Ca
1.00 · 10.0%
Mg
2.00 · 20.0%
Cr
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.2450
eV/atom
Corrected total energy
-36.7035
eV
Raw total energy
-36.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1341
eV
DOS at Fermi level
1.6516
Total magnetisation
-0.0403
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ca19(Mg4H27)2 MgH2 Cr

Computed at

2024-03-21 07:30:10

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: agm007695834).

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 agm007695834
data_agm007695834
_cell_length_a     4.76605
_cell_length_b     4.76551
_cell_length_c     6.00045
_cell_angle_alpha  66.60337
_cell_angle_beta   66.61838
_cell_angle_gamma  59.97260
_cell_volume       104.87197
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.79908 0.79917 0.60257 1.00000
  Mg2 Mg 0.20092 0.20083 0.39743 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.18781 0.36519 0.68458 1.00000
  H2 H 0.23671 0.81232 0.31598 1.00000
  H3 H 0.36570 0.76244 0.68452 1.00000
  H4 H 0.81219 0.63481 0.31542 1.00000
  H5 H 0.76329 0.18768 0.68402 1.00000
  H6 H 0.63430 0.23756 0.31548 1.00000
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