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ErZn2H7

Alexandria ALEX

Alex-ID: agm006202089 · Space group: P1 (#1)

Basic Information

Formula
ErZn2H7
Alex-ID
agm006202089
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.98
ų
Cell a
6.1179
Å
Cell b
6.0766
Å
Cell c
4.9543
Å
α angle
135.05
°
β angle
44.89
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-31.2445
eV
Raw total energy
-31.2445
eV

Electronic Structure

Indirect band gap
1.3598
eV
Direct band gap
1.5979
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

ZnH2 ErH3

Computed at

2024-02-01 15:22:34

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: agm006202089).

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 agm006202089
data_agm006202089
_cell_length_a     6.11792
_cell_length_b     6.07656
_cell_length_c     4.95426
_cell_angle_alpha  135.04952
_cell_angle_beta   44.88711
_cell_angle_gamma  115.71501
_cell_volume       90.98247
_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
  H1 H 0.12982 0.81309 0.13707 1.00000
  H2 H 0.91578 0.81153 0.67387 1.00000
  H3 H 0.54078 0.40969 0.63811 1.00000
  H4 H 0.02083 0.31441 0.44278 1.00000
  H5 H 0.35914 0.96732 0.51767 1.00000
  H6 H 0.52599 0.19511 0.11540 1.00000
  H7 H 0.67642 0.64800 0.28880 1.00000
  Zn1 Zn 0.36060 0.96681 0.85265 1.00000
  Zn2 Zn 0.69336 0.63581 0.92027 1.00000
  Er1 Er 0.00967 0.29562 0.88153 1.00000
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