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Ac4ZnHBr2

Alexandria ALEX

Alex-ID: agm007459392 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4ZnHBr2
Alex-ID
agm007459392
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.79
ų
Cell a
4.1763
Å
Cell b
7.4699
Å
Cell c
9.6714
Å
α angle
57.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4ZnHBr2
Ac
4.00 · 50.0%
Zn
1.00 · 12.5%
H
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.7014
eV/atom
Corrected total energy
-29.9085
eV
Raw total energy
-29.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

AcHBr2 AcZn Ac4Zn

Computed at

2024-03-06 05:22:37.217602

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: agm007459392).

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 agm007459392
data_agm007459392
_cell_length_a     4.17631
_cell_length_b     7.46988
_cell_length_c     9.67138
_cell_angle_alpha  57.61586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.78971
_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 0.50000 0.48330 0.29635 1.00000
  Ac2 Ac 0.50000 0.51670 0.70365 1.00000
  Ac3 Ac 0.00000 0.05356 0.71114 1.00000
  Ac4 Ac 0.00000 0.94644 0.28886 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
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