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Pr2Sm6Er5

Alexandria ALEX

Alex-ID: agm005665448 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Sm6Er5
Alex-ID
agm005665448
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
871.50
ų
Cell a
3.6260
Å
Cell b
11.7952
Å
Cell c
20.3766
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm6Er5
Pr
4.00 · 15.4%
Sm
12.00 · 46.2%
Er
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-118.7439
eV
Raw total energy
-118.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8152
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-20 13:21:37.898740

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: agm005665448).

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 agm005665448
data_agm005665448
_cell_length_a     3.62600
_cell_length_b     11.79520
_cell_length_c     20.37662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       871.49574
_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 0.00000 0.33391 0.28374 1.00000
  Pr2 Pr 0.00000 0.66609 0.71626 1.00000
  Pr3 Pr 0.00000 0.83391 0.21626 1.00000
  Pr4 Pr 0.00000 0.16609 0.78374 1.00000
  Sm1 Sm 0.00000 0.07954 0.36473 1.00000
  Sm2 Sm 0.00000 0.92046 0.63527 1.00000
  Sm3 Sm 0.00000 0.57954 0.13527 1.00000
  Sm4 Sm 0.00000 0.42046 0.86473 1.00000
  Sm5 Sm 0.50000 0.32261 0.12556 1.00000
  Sm6 Sm 0.50000 0.67739 0.87444 1.00000
  Sm7 Sm 0.50000 0.82261 0.37444 1.00000
  Sm8 Sm 0.50000 0.17739 0.62556 1.00000
  Sm9 Sm 0.00000 0.55876 0.42290 1.00000
  Sm10 Sm 0.00000 0.44124 0.57710 1.00000
  Sm11 Sm 0.00000 0.05876 0.07710 1.00000
  Sm12 Sm 0.00000 0.94124 0.92290 1.00000
  Er1 Er 0.50000 0.30039 0.44578 1.00000
  Er2 Er 0.50000 0.69961 0.55422 1.00000
  Er3 Er 0.50000 0.80039 0.05422 1.00000
  Er4 Er 0.50000 0.19961 0.94578 1.00000
  Er5 Er 0.50000 0.59470 0.27838 1.00000
  Er6 Er 0.50000 0.40530 0.72162 1.00000
  Er7 Er 0.50000 0.09470 0.22162 1.00000
  Er8 Er 0.50000 0.90530 0.77838 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
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