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PrSm7Er4

Alexandria ALEX

Alex-ID: agm065993472 · Space group: P-1 (#2)

Basic Information

Formula
PrSm7Er4
Alex-ID
agm065993472
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.10
ų
Cell a
6.2754
Å
Cell b
7.2515
Å
Cell c
8.9292
Å
α angle
90.01
°
β angle
103.50
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm7Er4
Pr
1.00 · 8.3%
Sm
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-56.0386
eV
Raw total energy
-56.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
16.7258
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C7_234_spg2

Decomposition

SmEr2 PrSm4 Sm

Computed at

2025-03-09 05:37:35

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: agm065993472).

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 agm065993472
data_agm065993472
_cell_length_a     6.27543
_cell_length_b     7.25152
_cell_length_c     8.92919
_cell_angle_alpha  90.00727
_cell_angle_beta   103.50411
_cell_angle_gamma  89.98408
_cell_volume       395.10094
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50008 0.24762 0.99884 1.00000
  Sm2 Sm 0.49992 0.75238 0.00116 1.00000
  Sm3 Sm 0.27959 0.24877 0.33628 1.00000
  Sm4 Sm 0.72041 0.75123 0.66372 1.00000
  Sm5 Sm 0.77719 0.49975 0.33487 1.00000
  Sm6 Sm 0.00000 0.50000 0.00000 1.00000
  Sm7 Sm 0.22281 0.50025 0.66513 1.00000
  Er1 Er 0.22037 0.00025 0.66419 1.00000
  Er2 Er 0.77963 0.99975 0.33581 1.00000
  Er3 Er 0.27787 0.75238 0.33497 1.00000
  Er4 Er 0.72213 0.24762 0.66503 1.00000
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