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AcCeZn3

Alexandria ALEX

Alex-ID: agm005895752 · Space group: Cmcm (#63)

Basic Information

Formula
AcCeZn3
Alex-ID
agm005895752
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.93
ų
Cell a
3.7497
Å
Cell b
4.6657
Å
Cell c
14.2380
Å
α angle
90.00
°
β angle
97.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeZn3
Ac
2.00 · 20.0%
Ce
2.00 · 20.0%
Zn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.2209
eV/atom
Corrected total energy
-29.9628
eV
Raw total energy
-29.9628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.9448
Total magnetisation
2.3028
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

AcCeZn4 Ce AcZn

Computed at

2023-07-06 05:57:31.380298

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: agm005895752).

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 agm005895752
data_agm005895752
_cell_length_a     3.74974
_cell_length_b     4.66569
_cell_length_c     14.23801
_cell_angle_alpha  90.00000
_cell_angle_beta   97.56674
_cell_angle_gamma  90.00000
_cell_volume       246.92643
_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 0.92575 0.75000 0.85151 1.00000
  Ac2 Ac 0.07425 0.25000 0.14849 1.00000
  Ce1 Ce 0.21239 0.75000 0.42477 1.00000
  Ce2 Ce 0.78761 0.25000 0.57523 1.00000
  Zn1 Zn 0.62343 0.75000 0.24686 1.00000
  Zn2 Zn 0.37657 0.25000 0.75314 1.00000
  Zn3 Zn 0.52364 0.75000 0.04728 1.00000
  Zn4 Zn 0.47636 0.25000 0.95272 1.00000
  Zn5 Zn 0.67477 0.25000 0.34954 1.00000
  Zn6 Zn 0.32523 0.75000 0.65046 1.00000
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