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Mg2(CrH3)3

Alexandria ALEX

Alex-ID: agm006201209 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2(CrH3)3
Alex-ID
agm006201209
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.81
ų
Cell a
4.6180
Å
Cell b
4.6177
Å
Cell c
5.7882
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CrH3)3
Mg
2.00 · 14.3%
Cr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-62.1713
eV
Raw total energy
-62.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.4581
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

Mg2CrH8 CrH Cr

Computed at

2024-02-02 02:38:59

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: agm006201209).

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 agm006201209
data_agm006201209
_cell_length_a     4.61796
_cell_length_b     4.61773
_cell_length_c     5.78818
_cell_angle_alpha  89.98058
_cell_angle_beta   90.01998
_cell_angle_gamma  120.07537
_cell_volume       106.81236
_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
  Mg1 Mg 0.33339 0.66659 0.64743 1.00000
  Mg2 Mg 0.66661 0.33341 0.35257 1.00000
  Cr1 Cr 0.33343 0.66654 0.16458 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.66657 0.33346 0.83542 1.00000
  H1 H 0.66351 0.83141 0.33853 1.00000
  H2 H 0.16875 0.83117 0.33873 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.83125 0.16883 0.66127 1.00000
  H5 H 0.83147 0.66362 0.66155 1.00000
  H6 H 0.16853 0.33638 0.33845 1.00000
  H7 H 0.33649 0.16859 0.66147 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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