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Er5MgH2

Alexandria ALEX

Alex-ID: agm073029326 · Space group: R32 (#155)

Basic Information

Formula
Er5MgH2
Alex-ID
agm073029326
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
184.91
ų
Cell a
6.6303
Å
Cell b
6.6303
Å
Cell c
6.6303
Å
α angle
55.57
°
β angle
55.57
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5MgH2
Er
5.00 · 62.5%
Mg
1.00 · 12.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.2508
eV/atom
Corrected total energy
-32.8947
eV
Raw total energy
-32.8947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9786
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_581_spg71

Decomposition

Er2Mg Er ErH2

Computed at

2024-10-28 21:28:02

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: agm073029326).

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 agm073029326
data_agm073029326
_cell_length_a     6.63027
_cell_length_b     6.63027
_cell_length_c     6.63027
_cell_angle_alpha  55.57131
_cell_angle_beta   55.57131
_cell_angle_gamma  55.57130
_cell_volume       184.91467
_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
  Er1 Er 0.83931 0.50000 0.16069 1.00000
  Er2 Er 0.50000 0.16069 0.83931 1.00000
  Er3 Er 0.16069 0.83931 0.50000 1.00000
  Er4 Er 0.66638 0.66638 0.66638 1.00000
  Er5 Er 0.33362 0.33362 0.33362 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20362 0.20362 0.20362 1.00000
  H2 H 0.79638 0.79638 0.79638 1.00000
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