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Eu2ScH9

Alexandria ALEX

Alex-ID: agm101968024 · Space group: Amm2 (#38)

Basic Information

Formula
Eu2ScH9
Alex-ID
agm101968024
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
136.14
ų
Cell a
3.3857
Å
Cell b
6.5778
Å
Cell c
6.5771
Å
α angle
111.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2ScH9
Eu
2.00 · 16.7%
Sc
1.00 · 8.3%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.4734
eV/atom
Corrected total energy
-61.7186
eV
Raw total energy
-61.7186
eV

Electronic Structure

Indirect band gap
0.4662
eV
Direct band gap
0.5009
eV
DOS at Fermi level
0.7264
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C9_625_spg1

Decomposition

ScH3 H2 EuH2

Computed at

2025-05-23 15:22:37

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: agm101968024).

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 agm101968024
data_agm101968024
_cell_length_a     3.38571
_cell_length_b     6.57776
_cell_length_c     6.57712
_cell_angle_alpha  111.65554
_cell_angle_beta   89.99933
_cell_angle_gamma  89.99989
_cell_volume       136.13692
_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 0.62501 0.24096 0.82958 1.00000
  Eu2 Eu 0.62502 0.75355 0.34242 1.00000
  Sc1 Sc 0.12501 0.75425 0.82925 1.00000
  H1 H 0.12500 0.08500 0.95179 1.00000
  H2 H 0.12501 0.55007 0.03327 1.00000
  H3 H 0.12502 0.63149 0.49851 1.00000
  H4 H 0.62502 0.54764 0.73069 1.00000
  H5 H 0.62501 0.85281 0.03595 1.00000
  H6 H 0.62501 0.86674 0.71670 1.00000
  H7 H 0.51117 0.33268 0.25042 1.00000
  H8 H 0.12502 0.05216 0.53101 1.00000
  H9 H 0.73870 0.33265 0.25042 1.00000
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