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Ac2CeZn3

Alexandria ALEX

Alex-ID: agm034758223 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2CeZn3
Alex-ID
agm034758223
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.45
ų
Cell a
8.5668
Å
Cell b
8.5668
Å
Cell c
3.8131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeZn3
Ac
2.00 · 33.3%
Ce
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.1971
eV/atom
Corrected total energy
-19.1680
eV
Raw total energy
-19.1680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.6222
Total magnetisation
1.0092
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

AcCeZn4 Ce AcZn

Computed at

2025-04-14 14:58:52

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: agm034758223).

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 agm034758223
data_agm034758223
_cell_length_a     8.56683
_cell_length_b     8.56683
_cell_length_c     3.81306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24670
_cell_volume       167.44937
_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 0.66577 0.33423 0.00000 1.00000
  Ac2 Ac 0.33423 0.66577 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.15618 0.84382 0.50000 1.00000
  Zn3 Zn 0.84382 0.15618 0.50000 1.00000
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