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Pm4Pr4Y3

Alexandria ALEX

Alex-ID: agm003377832 · Space group: Immm (#71)

Basic Information

Formula
Pm4Pr4Y3
Alex-ID
agm003377832
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.90
ų
Cell a
3.6034
Å
Cell b
5.7666
Å
Cell c
18.5451
Å
α angle
81.13
°
β angle
84.42
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr4Y3
Pm
4.00 · 36.4%
Pr
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-57.0027
eV
Raw total energy
-57.0027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2022-02-09 07:50:40.970897

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: agm003377832).

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 agm003377832
data_agm003377832
_cell_length_a     3.60339
_cell_length_b     5.76659
_cell_length_c     18.54512
_cell_angle_alpha  81.13137
_cell_angle_beta   84.42200
_cell_angle_gamma  90.00577
_cell_volume       378.89968
_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 0.59087 0.09192 0.81867 1.00000
  Pm2 Pm 0.26724 0.26709 0.46570 1.00000
  Pm3 Pm 0.73280 0.73295 0.53430 1.00000
  Pm4 Pm 0.40916 0.90811 0.18132 1.00000
  Pr1 Pr 0.54638 0.54777 0.90760 1.00000
  Pr2 Pr 0.45364 0.45225 0.09239 1.00000
  Pr3 Pr 0.31956 0.81945 0.36038 1.00000
  Pr4 Pr 0.68047 0.18059 0.63963 1.00000
  Y1 Y 0.13665 0.63692 0.72740 1.00000
  Y2 Y 0.86337 0.36311 0.27260 1.00000
  Y3 Y 0.00001 0.00000 0.00001 1.00000
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