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Pm2Zn12Ni3Ag

Alexandria ALEX

Alex-ID: agm004501366 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Zn12Ni3Ag
Alex-ID
agm004501366
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.06
ų
Cell a
7.8169
Å
Cell b
7.8169
Å
Cell c
7.8169
Å
α angle
65.20
°
β angle
65.20
°
γ angle
65.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn12Ni3Ag
Pm
2.00 · 11.1%
Zn
12.00 · 66.7%
Ni
3.00 · 16.7%
Ag
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4984
eV/atom
Formation energy
0.2108
eV/atom
Corrected total energy
-41.2480
eV
Raw total energy
-41.2480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PmZn9Ni2 Pm2Zn3Ag4 PmZn3Ni2

Computed at

2022-06-20 14:57:54.578522

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: agm004501366).

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 agm004501366
data_agm004501366
_cell_length_a     7.81690
_cell_length_b     7.81690
_cell_length_c     7.81690
_cell_angle_alpha  65.20439
_cell_angle_beta   65.20439
_cell_angle_gamma  65.20439
_cell_volume       376.05966
_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
  Pm1 Pm 0.60061 0.60061 0.60061 1.00000
  Pm2 Pm 0.39939 0.39939 0.39939 1.00000
  Zn1 Zn 0.32392 0.32392 0.86479 1.00000
  Zn2 Zn 0.86680 0.86680 0.38571 1.00000
  Zn3 Zn 0.38571 0.86680 0.86680 1.00000
  Zn4 Zn 0.86479 0.32392 0.32392 1.00000
  Zn5 Zn 0.86680 0.38571 0.86680 1.00000
  Zn6 Zn 0.32392 0.86479 0.32392 1.00000
  Zn7 Zn 0.67608 0.67608 0.13521 1.00000
  Zn8 Zn 0.13320 0.13320 0.61429 1.00000
  Zn9 Zn 0.61429 0.13320 0.13320 1.00000
  Zn10 Zn 0.13521 0.67608 0.67608 1.00000
  Zn11 Zn 0.13320 0.61429 0.13320 1.00000
  Zn12 Zn 0.67608 0.13521 0.67608 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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