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AcMnZn11

Alexandria ALEX

Alex-ID: agm005702175 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcMnZn11
Alex-ID
agm005702175
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.08
ų
Cell a
5.2396
Å
Cell b
6.9846
Å
Cell c
6.9698
Å
α angle
82.12
°
β angle
67.92
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMnZn11
Ac
1.00 · 7.7%
Mn
1.00 · 7.7%
Zn
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.1229
eV/atom
Corrected total energy
-28.9357
eV
Raw total energy
-28.9357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.6632
Total magnetisation
3.2670
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Ac2Zn17 AcZn13 Mn

Computed at

2023-06-29 15:22:24.134439

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: agm005702175).

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 agm005702175
data_agm005702175
_cell_length_a     5.23962
_cell_length_b     6.98465
_cell_length_c     6.96982
_cell_angle_alpha  82.11784
_cell_angle_beta   67.92135
_cell_angle_gamma  68.60220
_cell_volume       220.07602
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.27034 0.23305 0.23174 1.00000
  Zn2 Zn 0.72966 0.76695 0.76826 1.00000
  Zn3 Zn 0.49792 0.76695 0.23174 1.00000
  Zn4 Zn 0.50208 0.23305 0.76826 1.00000
  Zn5 Zn 0.37279 0.63873 0.64808 1.00000
  Zn6 Zn 0.62721 0.36127 0.35192 1.00000
  Zn7 Zn 0.97914 0.36127 0.64808 1.00000
  Zn8 Zn 0.02086 0.63873 0.35192 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
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