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EuMg2CrH8

Alexandria ALEX

Alex-ID: agm002216639 · Space group: P-3m1 (#164)

Basic Information

Formula
EuMg2CrH8
Alex-ID
agm002216639
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
113.91
ų
Cell a
4.5697
Å
Cell b
4.5697
Å
Cell c
6.2990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuMg2CrH8
Eu
1.00 · 8.3%
Cr
1.00 · 8.3%
Mg
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-52.9616
eV
Raw total energy
-52.9616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.4525
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

Eu2MgH6 Mg2CrH8 Eu(MgH3)2 CrH

Computed at

2018-11-29 11:07:32

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: agm002216639).

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 agm002216639
data_agm002216639
_cell_length_a     4.56973
_cell_length_b     4.56973
_cell_length_c     6.29899
_cell_angle_alpha  89.99918
_cell_angle_beta   89.99929
_cell_angle_gamma  59.99779
_cell_volume       113.91285
_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
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66667 0.66667 0.13450 1.00000
  Mg2 Mg 0.33333 0.33333 0.86550 1.00000
  H1 H 0.83072 0.83073 0.83896 1.00000
  H2 H 0.33852 0.83071 0.83893 1.00000
  H3 H 0.83073 0.33852 0.83893 1.00000
  H4 H 0.16928 0.16927 0.16104 1.00000
  H5 H 0.66148 0.16929 0.16107 1.00000
  H6 H 0.16927 0.66148 0.16107 1.00000
  H7 H 0.66667 0.66667 0.44000 1.00000
  H8 H 0.33333 0.33333 0.56000 1.00000
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