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Pm4PrY10

Alexandria ALEX

Alex-ID: agm005997719 · Space group: I4/m (#87)

Basic Information

Formula
Pm4PrY10
Alex-ID
agm005997719
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
535.44
ų
Cell a
10.8401
Å
Cell b
8.8753
Å
Cell c
8.8753
Å
α angle
68.10
°
β angle
52.36
°
γ angle
52.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PrY10
Pm
4.00 · 26.7%
Pr
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.4685
eV/atom
Formation energy
0.4584
eV/atom
Corrected total energy
-81.5411
eV
Raw total energy
-81.5411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm2PrY6 PmY2

Computed at

2023-08-08 20:37:45.833515

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: agm005997719).

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 agm005997719
data_agm005997719
_cell_length_a     10.84010
_cell_length_b     8.87532
_cell_length_c     8.87532
_cell_angle_alpha  68.10296
_cell_angle_beta   52.36073
_cell_angle_gamma  52.36073
_cell_volume       535.43934
_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 0.54997 0.66984 0.23023 1.00000
  Pm2 Pm 0.78019 0.76977 0.66984 1.00000
  Pm3 Pm 0.21981 0.23023 0.33016 1.00000
  Pm4 Pm 0.45003 0.33016 0.76977 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70611 0.34009 0.90850 1.00000
  Y3 Y 0.95380 0.09150 0.34009 1.00000
  Y4 Y 0.38539 0.90850 0.65991 1.00000
  Y5 Y 0.95470 0.65991 0.09150 1.00000
  Y6 Y 0.29389 0.65991 0.09150 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.04530 0.34009 0.90850 1.00000
  Y9 Y 0.61461 0.09150 0.34009 1.00000
  Y10 Y 0.04620 0.90850 0.65991 1.00000
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