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LaPm2PrSm5

Alexandria ALEX

Alex-ID: agm005164698 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPm2PrSm5
Alex-ID
agm005164698
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
627.31
ų
Cell a
8.8811
Å
Cell b
8.8811
Å
Cell c
10.1337
Å
α angle
115.99
°
β angle
115.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2PrSm5
La
2.00 · 11.1%
Pm
4.00 · 22.2%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
0.2463
eV/atom
Corrected total energy
-81.2274
eV
Raw total energy
-81.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9700
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmSm2 Pm2Pr LaPm PrSm4

Computed at

2023-01-08 07:46:04.713872

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: agm005164698).

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 agm005164698
data_agm005164698
_cell_length_a     8.88112
_cell_length_b     8.88112
_cell_length_c     10.13375
_cell_angle_alpha  115.98878
_cell_angle_beta   115.98878
_cell_angle_gamma  90.00000
_cell_volume       627.31434
_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
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11830 0.38170 0.00000 1.00000
  Pm2 Pm 0.61830 0.11830 0.00000 1.00000
  Pm3 Pm 0.38170 0.88170 1.00000 1.00000
  Pm4 Pm 0.88170 0.61830 0.00000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.93070 0.43070 0.27104 1.00000
  Sm2 Sm 0.65966 0.15966 0.72896 1.00000
  Sm3 Sm 0.06930 0.56930 0.72896 1.00000
  Sm4 Sm 0.15966 0.06930 0.72896 1.00000
  Sm5 Sm 0.56930 0.65966 0.72896 1.00000
  Sm6 Sm 0.84034 0.93070 0.27104 1.00000
  Sm7 Sm 0.43070 0.34034 0.27104 1.00000
  Sm8 Sm 0.34034 0.84034 0.27104 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
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