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La5Pm2NdSm

Alexandria ALEX

Alex-ID: agm005147261 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5Pm2NdSm
Alex-ID
agm005147261
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
648.21
ų
Cell a
9.0331
Å
Cell b
9.0331
Å
Cell c
10.1934
Å
α angle
116.30
°
β angle
116.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm2NdSm
La
10.00 · 55.6%
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-82.8102
eV
Raw total energy
-82.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.8828
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La2Nd LaSm LaPm

Computed at

2023-01-08 01:52:15.208093

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: agm005147261).

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 agm005147261
data_agm005147261
_cell_length_a     9.03311
_cell_length_b     9.03311
_cell_length_c     10.19342
_cell_angle_alpha  116.30091
_cell_angle_beta   116.30091
_cell_angle_gamma  90.00000
_cell_volume       648.20811
_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 0.93595 0.43595 0.27578 1.00000
  La2 La 0.66017 0.16017 0.72422 1.00000
  La3 La 0.06405 0.56405 0.72422 1.00000
  La4 La 0.16017 0.06405 0.72422 1.00000
  La5 La 0.56405 0.66017 0.72422 1.00000
  La6 La 0.83983 0.93595 0.27578 1.00000
  La7 La 0.43595 0.33983 0.27578 1.00000
  La8 La 0.33983 0.83983 0.27578 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.11721 0.38279 0.00000 1.00000
  Pm2 Pm 0.61721 0.11721 0.00000 1.00000
  Pm3 Pm 0.38279 0.88279 1.00000 1.00000
  Pm4 Pm 0.88279 0.61721 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
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