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EuMg2VH8

Alexandria ALEX

Alex-ID: agm002280641 · Space group: P-3m1 (#164)

Basic Information

Formula
EuMg2VH8
Alex-ID
agm002280641
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
120.66
ų
Cell a
4.6634
Å
Cell b
4.6635
Å
Cell c
6.4071
Å
α angle
90.01
°
β angle
90.01
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuMg2VH8
Eu
1.00 · 8.3%
H
8.00 · 66.7%
Mg
2.00 · 16.7%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-51.9398
eV
Raw total energy
-51.9398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.8152
Total magnetisation
9.6101
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

VH2 Eu(MgH3)2

Computed at

2019-01-04 17:57:18

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: agm002280641).

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 agm002280641
data_agm002280641
_cell_length_a     4.66342
_cell_length_b     4.66348
_cell_length_c     6.40707
_cell_angle_alpha  90.00502
_cell_angle_beta   90.00639
_cell_angle_gamma  59.99296
_cell_volume       120.66278
_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
  H1 H 0.82629 0.82637 0.83548 1.00000
  H2 H 0.34748 0.82628 0.83561 1.00000
  H3 H 0.82645 0.34745 0.83558 1.00000
  H4 H 0.17371 0.17363 0.16452 1.00000
  H5 H 0.65252 0.17372 0.16439 1.00000
  H6 H 0.17355 0.65255 0.16442 1.00000
  H7 H 0.66665 0.66665 0.43544 1.00000
  H8 H 0.33335 0.33335 0.56456 1.00000
  Mg1 Mg 0.66671 0.66669 0.13738 1.00000
  Mg2 Mg 0.33329 0.33331 0.86262 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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