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Pm2Pr2Zr3

Alexandria ALEX

Alex-ID: agm009246731 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr2Zr3
Alex-ID
agm009246731
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.52
ų
Cell a
5.9043
Å
Cell b
5.9043
Å
Cell c
10.6104
Å
α angle
95.84
°
β angle
95.84
°
γ angle
33.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2Zr3
Pm
2.00 · 28.6%
Pr
2.00 · 28.6%
Zr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-43.4803
eV
Raw total energy
-43.4803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Pm2Pr Pr Zr

Computed at

2024-06-02 06:37:35.779004

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: agm009246731).

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 agm009246731
data_agm009246731
_cell_length_a     5.90433
_cell_length_b     5.90433
_cell_length_c     10.61039
_cell_angle_alpha  95.84475
_cell_angle_beta   95.84475
_cell_angle_gamma  33.41023
_cell_volume       202.51778
_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 0.56693 0.56693 0.29427 1.00000
  Pm2 Pm 0.43307 0.43307 0.70573 1.00000
  Pr1 Pr 0.29133 0.29133 0.14758 1.00000
  Pr2 Pr 0.70867 0.70867 0.85242 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.85173 0.85173 0.44080 1.00000
  Zr3 Zr 0.14827 0.14827 0.55920 1.00000
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