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CeMg2H7

Alexandria ALEX

Alex-ID: agm006205124 · Space group: Cm (#8)

Basic Information

Formula
CeMg2H7
Alex-ID
agm006205124
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.28
ų
Cell a
4.4420
Å
Cell b
6.2862
Å
Cell c
3.9682
Å
α angle
71.62
°
β angle
89.99
°
γ angle
68.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg2H7
H
7.00 · 70.0%
Mg
2.00 · 20.0%
Ce
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-34.5016
eV
Raw total energy
-34.5016
eV

Electronic Structure

Indirect band gap
0.0128
eV
Direct band gap
0.0160
eV
DOS at Fermi level
4.9112
Total magnetisation
-1.0154
μB

Additional Information

Prototype ID

AB2C7_551_spg2

Decomposition

CeH3 MgH2

Computed at

2023-12-31 08:33:42

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: agm006205124).

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 agm006205124
data_agm006205124
_cell_length_a     4.44199
_cell_length_b     6.28620
_cell_length_c     3.96821
_cell_angle_alpha  71.62040
_cell_angle_beta   89.98968
_cell_angle_gamma  68.88395
_cell_volume       97.28371
_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 0.01307 0.22542 0.46253 1.00000
  H2 H 0.56750 0.45138 0.08676 1.00000
  H3 H 0.60869 0.06192 0.54411 1.00000
  H4 H 0.15016 0.84539 0.65085 1.00000
  H5 H 0.79986 0.75184 0.19893 1.00000
  H6 H 0.06659 0.42848 0.86108 1.00000
  H7 H 0.56876 0.45117 0.61178 1.00000
  Mg1 Mg 0.62489 0.71893 0.71597 1.00000
  Mg2 Mg 0.21894 0.44528 0.35297 1.00000
  Ce1 Ce 0.88154 0.12020 0.01503 1.00000
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