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AcZn2GeH

Alexandria ALEX

Alex-ID: agm007254754 · Space group: Cmcm (#63)

Basic Information

Formula
AcZn2GeH
Alex-ID
agm007254754
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.23
ų
Cell a
6.2628
Å
Cell b
6.2628
Å
Cell c
7.5766
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn2GeH
Ac
2.00 · 20.0%
Zn
4.00 · 40.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
-0.2454
eV/atom
Corrected total energy
-31.4983
eV
Raw total energy
-31.4983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.9956
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1786_spg63

Decomposition

AcZn13 AcZnGeH Ge GeH8

Computed at

2024-06-24 12:10:18.926506

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: agm007254754).

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 agm007254754
data_agm007254754
_cell_length_a     6.26277
_cell_length_b     6.26277
_cell_length_c     7.57657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.68733
_cell_volume       184.23131
_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
  Ac1 Ac 0.04364 0.95636 0.25000 1.00000
  Ac2 Ac 0.95636 0.04364 0.75000 1.00000
  Zn1 Zn 0.33494 0.66506 0.06371 1.00000
  Zn2 Zn 0.66506 0.33494 0.93629 1.00000
  Zn3 Zn 0.33494 0.66506 0.43629 1.00000
  Zn4 Zn 0.66506 0.33494 0.56371 1.00000
  Ge1 Ge 0.76267 0.23733 0.25000 1.00000
  Ge2 Ge 0.23733 0.76267 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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