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EuMgH5

Alexandria ALEX

Alex-ID: agm094907772 · Space group: P1 (#1)

Basic Information

Formula
EuMgH5
Alex-ID
agm094907772
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.75
ų
Cell a
5.9688
Å
Cell b
3.8087
Å
Cell c
6.7727
Å
α angle
106.83
°
β angle
98.35
°
γ angle
86.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuMgH5
Eu
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.3855
eV/atom
Corrected total energy
-61.5324
eV
Raw total energy
-61.5324
eV

Electronic Structure

Indirect band gap
0.2819
eV
Direct band gap
0.4409
eV
DOS at Fermi level
-0.9178
Total magnetisation
14.0001
μB

Additional Information

Prototype ID

ABC5_1738_spg2

Decomposition

MgH6 Eu2MgH6 Eu(MgH3)2

Computed at

2025-05-28 02:02:07

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: agm094907772).

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 agm094907772
data_agm094907772
_cell_length_a     5.96878
_cell_length_b     3.80874
_cell_length_c     6.77265
_cell_angle_alpha  106.83469
_cell_angle_beta   98.34827
_cell_angle_gamma  86.06372
_cell_volume       145.74875
_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 0.77266 0.40932 0.69134 1.00000
  Eu2 Eu 0.11402 0.62978 0.23404 1.00000
  Mg1 Mg 0.22493 0.92275 0.82830 1.00000
  Mg2 Mg 0.64591 0.15288 0.13213 1.00000
  H1 H 0.90842 0.19367 0.33904 1.00000
  H2 H 0.53830 0.95522 0.80457 1.00000
  H3 H 0.32782 0.05435 0.12435 1.00000
  H4 H 0.93188 0.00946 0.95330 1.00000
  H5 H 0.00892 0.80915 0.58551 1.00000
  H6 H 0.28117 0.20018 0.50980 1.00000
  H7 H 0.53266 0.57396 0.38835 1.00000
  H8 H 0.37600 0.04730 0.49115 1.00000
  H9 H 0.16664 0.44513 0.85836 1.00000
  H10 H 0.71885 0.59687 0.05974 1.00000
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