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La2PmSm5

Alexandria ALEX

Alex-ID: agm016504353 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2PmSm5
Alex-ID
agm016504353
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,107.66
ų
Cell a
7.3537
Å
Cell b
11.8178
Å
Cell c
12.7457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmSm5
La
8.00 · 25.0%
Pm
4.00 · 12.5%
Sm
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-152.8430
eV
Raw total energy
-152.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
41.4877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_325_spg55

Decomposition

La3PmSm4 PmSm2 Sm

Computed at

2025-02-05 12:15:48

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: agm016504353).

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 agm016504353
data_agm016504353
_cell_length_a     7.35374
_cell_length_b     11.81775
_cell_length_c     12.74566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1107.65727
_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 0.00000 0.00070 0.75048 1.00000
  La2 La 0.00000 0.99930 0.24952 1.00000
  La3 La 0.00000 0.49930 0.25048 1.00000
  La4 La 0.00000 0.50070 0.74952 1.00000
  La5 La 0.74874 0.00000 0.50000 1.00000
  La6 La 0.25126 0.50000 0.00000 1.00000
  La7 La 0.25126 0.00000 0.50000 1.00000
  La8 La 0.74874 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50029 0.74801 1.00000
  Pm2 Pm 0.50000 0.49971 0.25199 1.00000
  Pm3 Pm 0.50000 0.99971 0.24801 1.00000
  Pm4 Pm 0.50000 0.00029 0.75199 1.00000
  Sm1 Sm 0.74831 0.25065 0.66636 1.00000
  Sm2 Sm 0.74831 0.74935 0.33364 1.00000
  Sm3 Sm 0.25169 0.24935 0.16636 1.00000
  Sm4 Sm 0.25169 0.75065 0.83364 1.00000
  Sm5 Sm 0.25169 0.74935 0.33364 1.00000
  Sm6 Sm 0.25169 0.25065 0.66636 1.00000
  Sm7 Sm 0.74831 0.75065 0.83364 1.00000
  Sm8 Sm 0.74831 0.24935 0.16636 1.00000
  Sm9 Sm 0.50000 0.24906 0.91549 1.00000
  Sm10 Sm 0.50000 0.75094 0.08451 1.00000
  Sm11 Sm 0.50000 0.25094 0.41549 1.00000
  Sm12 Sm 0.50000 0.74906 0.58451 1.00000
  Sm13 Sm 0.00000 0.24925 0.91727 1.00000
  Sm14 Sm 0.00000 0.75075 0.08273 1.00000
  Sm15 Sm 0.00000 0.25075 0.41727 1.00000
  Sm16 Sm 0.00000 0.74925 0.58273 1.00000
  Sm17 Sm 0.74899 0.00000 0.00000 1.00000
  Sm18 Sm 0.25101 0.50000 0.50000 1.00000
  Sm19 Sm 0.25101 0.00000 0.00000 1.00000
  Sm20 Sm 0.74899 0.50000 0.50000 1.00000
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