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Pr2SmBe2Pd7

Alexandria ALEX

Alex-ID: agm035316670 · Space group: C2/m (#12)

Basic Information

Formula
Pr2SmBe2Pd7
Alex-ID
agm035316670
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.73
ų
Cell a
4.1137
Å
Cell b
4.1137
Å
Cell c
13.3052
Å
α angle
84.05
°
β angle
84.05
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmBe2Pd7
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
Be
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.7126
eV/atom
Corrected total energy
-66.6454
eV
Raw total energy
-66.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Sm2BePd6 PrBe2Pd3 Pr2BePd6 PrPd

Computed at

2024-11-03 11:17:54.982040

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: agm035316670).

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 agm035316670
data_agm035316670
_cell_length_a     4.11367
_cell_length_b     4.11367
_cell_length_c     13.30515
_cell_angle_alpha  84.04791
_cell_angle_beta   84.04791
_cell_angle_gamma  89.47071
_cell_volume       222.73173
_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
  Pr1 Pr 0.10617 0.10617 0.14910 1.00000
  Pr2 Pr 0.89383 0.89383 0.85090 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.41887 0.41887 0.74709 1.00000
  Be2 Be 0.58113 0.58113 0.25291 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.63131 0.63131 0.07765 1.00000
  Pd3 Pd 0.36869 0.36869 0.92235 1.00000
  Pd4 Pd 0.55250 0.05332 0.33466 1.00000
  Pd5 Pd 0.05332 0.55250 0.33466 1.00000
  Pd6 Pd 0.94668 0.44750 0.66534 1.00000
  Pd7 Pd 0.44750 0.94668 0.66534 1.00000
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