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PmZrSn

Alexandria ALEX

Alex-ID: agm005649789 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PmZrSn
Alex-ID
agm005649789
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.51
ų
Cell a
4.3687
Å
Cell b
4.3687
Å
Cell c
9.1073
Å
α angle
103.88
°
β angle
103.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZrSn
Pm
2.00 · 33.3%
Zr
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.5698
eV/atom
Corrected total energy
-38.0220
eV
Raw total energy
-38.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4245
Total magnetisation
1.1264
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

PmZrSn

Computed at

2023-06-18 15:24:52.945084

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: agm005649789).

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 agm005649789
data_agm005649789
_cell_length_a     4.36866
_cell_length_b     4.36866
_cell_length_c     9.10728
_cell_angle_alpha  103.87733
_cell_angle_beta   103.87739
_cell_angle_gamma  90.00000
_cell_volume       163.51019
_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 0.67677 0.67677 0.35354 1.00000
  Pm2 Pm 0.32323 0.32323 0.64646 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.12803 0.12803 0.25605 1.00000
  Sn2 Sn 0.87197 0.87197 0.74395 1.00000
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