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PmZrPt

Alexandria ALEX

Alex-ID: agm005676579 · Space group: Amm2 (#38)

Basic Information

Formula
PmZrPt
Alex-ID
agm005676579
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
433.04
ų
Cell a
7.7345
Å
Cell b
8.4969
Å
Cell c
8.4969
Å
α angle
68.15
°
β angle
62.93
°
γ angle
62.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZrPt
Pm
6.00 · 33.3%
Zr
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.7412
eV/atom
Corrected total energy
-129.6626
eV
Raw total energy
-129.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

PmZrPt

Computed at

2023-06-18 15:55:03.633107

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: agm005676579).

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 agm005676579
data_agm005676579
_cell_length_a     7.73453
_cell_length_b     8.49688
_cell_length_c     8.49688
_cell_angle_alpha  68.15271
_cell_angle_beta   62.92611
_cell_angle_gamma  62.92611
_cell_volume       433.04305
_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 0.14722 0.05200 0.55200 1.00000
  Pm2 Pm 0.75121 0.94800 0.44800 1.00000
  Pm3 Pm 0.33903 0.74998 0.24998 1.00000
  Pm4 Pm 0.33900 0.25002 0.75002 1.00000
  Pm5 Pm 0.75093 0.44827 0.94827 1.00000
  Pm6 Pm 0.14748 0.55173 0.05173 1.00000
  Zr1 Zr 0.02082 0.00000 0.00000 1.00000
  Zr2 Zr 0.02082 0.50000 0.50000 1.00000
  Zr3 Zr 0.76161 0.36933 0.36959 1.00000
  Zr4 Zr 0.50053 0.63067 0.63041 1.00000
  Zr5 Zr 0.50053 0.13041 0.13067 1.00000
  Zr6 Zr 0.76161 0.86959 0.86933 1.00000
  Pt1 Pt 0.71071 0.25026 0.75026 1.00000
  Pt2 Pt 0.71124 0.74974 0.24974 1.00000
  Pt3 Pt 0.11107 0.16310 0.16319 1.00000
  Pt4 Pt 0.43735 0.83690 0.83681 1.00000
  Pt5 Pt 0.43735 0.33681 0.33690 1.00000
  Pt6 Pt 0.11107 0.66319 0.66310 1.00000
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