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Pr3Sm4Er5

Alexandria ALEX

Alex-ID: agm026487306 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Sm4Er5
Alex-ID
agm026487306
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.00
ų
Cell a
6.2715
Å
Cell b
7.2585
Å
Cell c
8.9497
Å
α angle
89.99
°
β angle
76.41
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm4Er5
Pr
3.00 · 25.0%
Sm
4.00 · 33.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-55.9952
eV
Raw total energy
-55.9952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
16.2135
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2025-03-09 05:28:59

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: agm026487306).

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 agm026487306
data_agm026487306
_cell_length_a     6.27153
_cell_length_b     7.25854
_cell_length_c     8.94973
_cell_angle_alpha  89.98721
_cell_angle_beta   76.41035
_cell_angle_gamma  90.03529
_cell_volume       396.00469
_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 0.50111 0.74582 0.50138 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.49889 0.25418 0.49862 1.00000
  Sm1 Sm 0.22490 0.99999 0.83615 1.00000
  Sm2 Sm 0.72054 0.25275 0.83591 1.00000
  Sm3 Sm 0.27946 0.74725 0.16409 1.00000
  Sm4 Sm 0.77510 0.00001 0.16385 1.00000
  Er1 Er 0.21860 0.49981 0.83670 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.72339 0.74505 0.83428 1.00000
  Er4 Er 0.27661 0.25495 0.16572 1.00000
  Er5 Er 0.78140 0.50019 0.16330 1.00000
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