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Mg2(FeH3)3

Alexandria ALEX

Alex-ID: agm006201244 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2(FeH3)3
Alex-ID
agm006201244
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.52
ų
Cell a
4.4694
Å
Cell b
4.4643
Å
Cell c
5.5834
Å
α angle
90.00
°
β angle
89.97
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(FeH3)3
Mg
2.00 · 14.3%
Fe
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-59.5747
eV
Raw total energy
-59.5747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
4.4864
Total magnetisation
3.1193
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

FeH Mg2FeH6 H2

Computed at

2024-02-02 02:58:54

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: agm006201244).

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 agm006201244
data_agm006201244
_cell_length_a     4.46941
_cell_length_b     4.46427
_cell_length_c     5.58341
_cell_angle_alpha  90.00210
_cell_angle_beta   89.97418
_cell_angle_gamma  119.95609
_cell_volume       96.52131
_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 0.33342 0.66663 0.65864 1.00000
  Mg2 Mg 0.66658 0.33337 0.34136 1.00000
  Fe1 Fe 0.33284 0.66647 0.17581 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66716 0.33353 0.82419 1.00000
  H1 H 0.83725 0.67313 0.67470 1.00000
  H2 H 0.32861 0.16406 0.67427 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.67139 0.83594 0.32573 1.00000
  H5 H 0.83717 0.16375 0.67489 1.00000
  H6 H 0.16283 0.83625 0.32511 1.00000
  H7 H 0.16275 0.32687 0.32530 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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