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EuMgH4

Alexandria ALEX

Alex-ID: agm078243154 · Space group: P2_1 (#4)

Basic Information

Formula
EuMgH4
Alex-ID
agm078243154
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
132.17
ų
Cell a
4.8555
Å
Cell b
5.0350
Å
Cell c
5.4277
Å
α angle
90.00
°
β angle
95.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuMgH4
Eu
2.00 · 16.7%
Mg
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-54.7956
eV
Raw total energy
-54.7956
eV

Electronic Structure

Indirect band gap
0.0962
eV
Direct band gap
0.2759
eV
DOS at Fermi level
4.5713
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC4_190_spg14

Decomposition

Eu2MgH6 Eu(MgH3)2

Computed at

2025-05-26 22:44:47

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: agm078243154).

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 agm078243154
data_agm078243154
_cell_length_a     4.85547
_cell_length_b     5.03501
_cell_length_c     5.42772
_cell_angle_alpha  90.00000
_cell_angle_beta   95.09155
_cell_angle_gamma  90.00000
_cell_volume       132.16959
_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 0.98322 0.97157 0.74433 1.00000
  Eu2 Eu 0.01678 0.47157 0.25567 1.00000
  Mg1 Mg 0.52952 0.95622 0.20891 1.00000
  Mg2 Mg 0.47048 0.45622 0.79109 1.00000
  H1 H 0.72528 0.70969 0.97320 1.00000
  H2 H 0.27472 0.20969 0.02680 1.00000
  H3 H 0.93799 0.97228 0.31991 1.00000
  H4 H 0.06201 0.47228 0.68009 1.00000
  H5 H 0.54534 0.64741 0.45800 1.00000
  H6 H 0.45466 0.14741 0.54200 1.00000
  H7 H 0.73383 0.22664 0.98345 1.00000
  H8 H 0.26617 0.72664 0.01655 1.00000
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