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Ac2PmZn3

Alexandria ALEX

Alex-ID: agm021128028 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2PmZn3
Alex-ID
agm021128028
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.66
ų
Cell a
8.5878
Å
Cell b
8.5878
Å
Cell c
7.5994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmZn3
Ac
4.00 · 33.3%
Pm
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-36.6535
eV
Raw total energy
-36.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
12.0748
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

PmZn AcZn

Computed at

2025-04-14 15:02:08

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: agm021128028).

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 agm021128028
data_agm021128028
_cell_length_a     8.58779
_cell_length_b     8.58779
_cell_length_c     7.59943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20843
_cell_volume       335.66205
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.83442 0.16558 0.50000 1.00000
  Ac4 Ac 0.16558 0.83442 0.50000 1.00000
  Pm1 Pm 0.83291 0.16709 0.00000 1.00000
  Pm2 Pm 0.16709 0.83291 0.00000 1.00000
  Zn1 Zn 0.32796 0.67204 0.77032 1.00000
  Zn2 Zn 0.00000 0.00000 0.23896 1.00000
  Zn3 Zn 0.67204 0.32796 0.22968 1.00000
  Zn4 Zn 0.32796 0.67204 0.22968 1.00000
  Zn5 Zn 0.67204 0.32796 0.77032 1.00000
  Zn6 Zn 0.00000 0.00000 0.76104 1.00000
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