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PmSc2Zn9

Alexandria ALEX

Alex-ID: agm005940887 · Space group: R-3m (#166)

Basic Information

Formula
PmSc2Zn9
Alex-ID
agm005940887
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.28
ų
Cell a
5.3356
Å
Cell b
5.3356
Å
Cell c
8.9919
Å
α angle
72.74
°
β angle
72.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc2Zn9
Pm
1.00 · 8.3%
Sc
2.00 · 16.7%
Zn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-32.7648
eV
Raw total energy
-32.7648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1532
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ScZn2 PmScZn4 Pm2Zn17

Computed at

2023-07-24 13:50:06.273935

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: agm005940887).

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 agm005940887
data_agm005940887
_cell_length_a     5.33562
_cell_length_b     5.33562
_cell_length_c     8.99187
_cell_angle_alpha  72.74102
_cell_angle_beta   72.74101
_cell_angle_gamma  59.99998
_cell_volume       208.27684
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.85677 0.85677 0.42970 1.00000
  Sc2 Sc 0.14323 0.14323 0.57030 1.00000
  Zn1 Zn 0.66494 0.66494 0.00518 1.00000
  Zn2 Zn 0.33506 0.33506 0.99482 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.41045 0.41045 0.25674 1.00000
  Zn5 Zn 0.92236 0.41045 0.25674 1.00000
  Zn6 Zn 0.41045 0.92236 0.25674 1.00000
  Zn7 Zn 0.58955 0.58955 0.74326 1.00000
  Zn8 Zn 0.58955 0.07764 0.74326 1.00000
  Zn9 Zn 0.07764 0.58955 0.74326 1.00000
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