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PmMgFe2H

Alexandria ALEX

Alex-ID: agm007264189 · Space group: Cmcm (#63)

Basic Information

Formula
PmMgFe2H
Alex-ID
agm007264189
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.37
ų
Cell a
5.8875
Å
Cell b
5.8875
Å
Cell c
6.5624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMgFe2H
Pm
2.00 · 20.0%
Mg
2.00 · 20.0%
Fe
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
0.1405
eV/atom
Corrected total energy
-51.6156
eV
Raw total energy
-51.6156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.7071
Total magnetisation
7.6100
μB

Additional Information

Prototype ID

ABCD2_5_spg11

Decomposition

PmMg3 PmH2 PmMg Fe

Computed at

2024-07-09 23:08:09.852164

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: agm007264189).

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 agm007264189
data_agm007264189
_cell_length_a     5.88747
_cell_length_b     5.88747
_cell_length_c     6.56242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.16825
_cell_volume       160.37181
_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
  Pm1 Pm 0.57757 0.42243 0.75000 1.00000
  Pm2 Pm 0.42243 0.57757 0.25000 1.00000
  Mg1 Mg 0.28871 0.71129 0.75000 1.00000
  Mg2 Mg 0.71129 0.28871 0.25000 1.00000
  Fe1 Fe 0.85665 0.14335 0.92158 1.00000
  Fe2 Fe 0.14335 0.85665 0.07842 1.00000
  Fe3 Fe 0.85665 0.14335 0.57842 1.00000
  Fe4 Fe 0.14335 0.85665 0.42158 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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