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ErMg2ZnH8

Alexandria ALEX

Alex-ID: agm007434482 · Space group: P-1 (#2)

Basic Information

Formula
ErMg2ZnH8
Alex-ID
agm007434482
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.04
ų
Cell a
3.4839
Å
Cell b
5.4126
Å
Cell c
5.9472
Å
α angle
95.82
°
β angle
98.77
°
γ angle
92.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg2ZnH8
Er
1.00 · 8.3%
Mg
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.1949
eV/atom
Corrected total energy
-37.2872
eV
Raw total energy
-37.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

MgH6 ErH3 MgH2 Zn

Computed at

2024-02-09 04:35:06

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: agm007434482).

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 agm007434482
data_agm007434482
_cell_length_a     3.48389
_cell_length_b     5.41255
_cell_length_c     5.94717
_cell_angle_alpha  95.81655
_cell_angle_beta   98.77234
_cell_angle_gamma  92.66058
_cell_volume       110.04304
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.53893 0.56943 0.76256 1.00000
  Mg2 Mg 0.46107 0.43057 0.23744 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96459 0.31083 0.29335 1.00000
  H2 H 0.22193 0.30609 0.90234 1.00000
  H3 H 0.40494 0.02320 0.22599 1.00000
  H4 H 0.03541 0.68917 0.70665 1.00000
  H5 H 0.77807 0.69391 0.09766 1.00000
  H6 H 0.59506 0.97680 0.77401 1.00000
  H7 H 0.53214 0.26916 0.54897 1.00000
  H8 H 0.46786 0.73084 0.45103 1.00000
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