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LaPmSm3Dy

Alexandria ALEX

Alex-ID: agm005027445 · Space group: C2/m (#12)

Basic Information

Formula
LaPmSm3Dy
Alex-ID
agm005027445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.29
ų
Cell a
5.7796
Å
Cell b
10.6493
Å
Cell c
6.9433
Å
α angle
90.66
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmSm3Dy
La
2.00 · 16.7%
Pm
2.00 · 16.7%
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.1906
eV/atom
Corrected total energy
-54.6179
eV
Raw total energy
-54.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.6507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_468_spg12

Decomposition

La3PmSm4 PmSm3Dy4 Pm3Sm2Dy Sm

Computed at

2022-07-05 23:10:59.211760

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: agm005027445).

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 agm005027445
data_agm005027445
_cell_length_a     5.77965
_cell_length_b     10.64930
_cell_length_c     6.94333
_cell_angle_alpha  90.65788
_cell_angle_beta   90.00000
_cell_angle_gamma  105.74538
_cell_volume       411.29132
_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 0.35478 0.70956 0.96697 1.00000
  La2 La 0.64522 0.29044 0.03303 1.00000
  Pm1 Pm 0.64456 0.28912 0.47186 1.00000
  Pm2 Pm 0.35544 0.71088 0.52814 1.00000
  Sm1 Sm 0.84039 0.68079 0.25587 1.00000
  Sm2 Sm 0.78005 0.56010 0.74674 1.00000
  Sm3 Sm 0.47895 0.95790 0.25179 1.00000
  Sm4 Sm 0.21995 0.43990 0.25326 1.00000
  Sm5 Sm 0.52105 0.04210 0.74821 1.00000
  Sm6 Sm 0.15961 0.31921 0.74413 1.00000
  Dy1 Dy 0.05590 0.11181 0.25896 1.00000
  Dy2 Dy 0.94410 0.88819 0.74104 1.00000
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