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Pm2Pr2SmY

Alexandria ALEX

Alex-ID: agm004738656 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Pm2Pr2SmY
Alex-ID
agm004738656
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
412.35
ų
Cell a
5.7741
Å
Cell b
7.1493
Å
Cell c
9.9890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2SmY
Pm
4.00 · 33.3%
Pr
4.00 · 33.3%
Sm
2.00 · 16.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
0.0525
eV/atom
Corrected total energy
-59.8809
eV
Raw total energy
-59.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.5580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

PmPr3Y4 Pm2Pr PrSm4 Pr

Computed at

2022-07-12 06:15:32.943407

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: agm004738656).

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 agm004738656
data_agm004738656
_cell_length_a     5.77407
_cell_length_b     7.14926
_cell_length_c     9.98905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.35145
_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 0.00000 0.25749 0.83555 1.00000
  Pm2 Pm 0.50000 0.25774 0.33221 1.00000
  Pm3 Pm 0.00000 0.75749 0.16445 1.00000
  Pm4 Pm 0.50000 0.75774 0.66779 1.00000
  Pr1 Pr 0.50000 0.00745 0.99989 1.00000
  Pr2 Pr 0.00000 0.25733 0.17432 1.00000
  Pr3 Pr 0.50000 0.50745 0.00011 1.00000
  Pr4 Pr 0.00000 0.75733 0.82568 1.00000
  Sm1 Sm 0.50000 0.25783 0.66068 1.00000
  Sm2 Sm 0.50000 0.75783 0.33932 1.00000
  Y1 Y 0.00000 0.00777 0.50005 1.00000
  Y2 Y 0.00000 0.50777 0.49995 1.00000
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