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ErZnH4

Alexandria ALEX

Alex-ID: agm007359536 · Space group: P2_1/m (#11)

Basic Information

Formula
ErZnH4
Alex-ID
agm007359536
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
122.41
ų
Cell a
6.4235
Å
Cell b
4.4228
Å
Cell c
4.3178
Å
α angle
86.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnH4
Er
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.2613
eV/atom
Corrected total energy
-40.7360
eV
Raw total energy
-40.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
2.6465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1145_spg53

Decomposition

ZnH2 ErH3 Zn

Computed at

2024-02-08 19:39:05

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: agm007359536).

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 agm007359536
data_agm007359536
_cell_length_a     6.42350
_cell_length_b     4.42279
_cell_length_c     4.31784
_cell_angle_alpha  86.27199
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.40924
_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
  Er1 Er 0.75000 0.04758 0.32251 1.00000
  Er2 Er 0.25000 0.95242 0.67749 1.00000
  Zn1 Zn 0.75000 0.56185 0.81104 1.00000
  Zn2 Zn 0.25000 0.43815 0.18896 1.00000
  H1 H 0.75000 0.17526 0.81343 1.00000
  H2 H 0.25000 0.82474 0.18657 1.00000
  H3 H 0.75000 0.56004 0.20311 1.00000
  H4 H 0.25000 0.43996 0.79689 1.00000
  H5 H 0.04844 0.24333 0.40652 1.00000
  H6 H 0.54844 0.75667 0.59348 1.00000
  H7 H 0.45156 0.24333 0.40652 1.00000
  H8 H 0.95156 0.75667 0.59348 1.00000
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