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Mg2FeHAu6

Alexandria ALEX

Alex-ID: agm007264913 · Space group: P1 (#1)

Basic Information

Formula
Mg2FeHAu6
Alex-ID
agm007264913
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.77
ų
Cell a
5.7055
Å
Cell b
5.7937
Å
Cell c
7.1308
Å
α angle
63.28
°
β angle
63.99
°
γ angle
57.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2FeHAu6
Mg
2.00 · 20.0%
Fe
1.00 · 10.0%
H
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2278
eV/atom
Formation energy
-0.1189
eV/atom
Corrected total energy
-35.7453
eV
Raw total energy
-35.7453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.5708
Total magnetisation
2.6444
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

FeH MgAu3

Computed at

2024-06-24 12:02:57.540286

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: agm007264913).

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 agm007264913
data_agm007264913
_cell_length_a     5.70554
_cell_length_b     5.79372
_cell_length_c     7.13085
_cell_angle_alpha  63.28158
_cell_angle_beta   63.99079
_cell_angle_gamma  57.72997
_cell_volume       171.77268
_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 0.27596 0.28370 0.19158 1.00000
  Mg2 Mg 0.66967 0.64033 0.88373 1.00000
  Fe1 Fe 0.98020 0.95735 0.03658 1.00000
  H1 H 0.68267 0.91054 0.14739 1.00000
  Au1 Au 0.21299 0.66599 0.76685 1.00000
  Au2 Au 0.69519 0.15956 0.75809 1.00000
  Au3 Au 0.74169 0.66884 0.43051 1.00000
  Au4 Au 0.22076 0.23084 0.66115 1.00000
  Au5 Au 0.26682 0.74175 0.31395 1.00000
  Au6 Au 0.75406 0.24110 0.31017 1.00000
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