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Pm(SmY)4

Alexandria ALEX

Alex-ID: agm060021774 · Space group: P-1 (#2)

Basic Information

Formula
Pm(SmY)4
Alex-ID
agm060021774
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
597.89
ų
Cell a
6.2888
Å
Cell b
8.9638
Å
Cell c
10.9091
Å
α angle
101.68
°
β angle
89.99
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SmY)4
Pm
2.00 · 11.1%
Sm
8.00 · 44.4%
Y
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-99.0118
eV
Raw total energy
-99.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
24.4465
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_639_spg2

Decomposition

Pm2SmY6 Pm3SmY4 Sm2Y

Computed at

2024-12-12 10:25:03

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: agm060021774).

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 agm060021774
data_agm060021774
_cell_length_a     6.28879
_cell_length_b     8.96375
_cell_length_c     10.90907
_cell_angle_alpha  101.68471
_cell_angle_beta   89.98756
_cell_angle_gamma  96.72893
_cell_volume       597.89013
_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
  Pm1 Pm 0.25010 0.00012 0.75058 1.00000
  Pm2 Pm 0.74990 0.99988 0.24942 1.00000
  Sm1 Sm 0.13879 0.33440 0.63955 1.00000
  Sm2 Sm 0.13888 0.33419 0.30518 1.00000
  Sm3 Sm 0.74968 0.00043 0.58362 1.00000
  Sm4 Sm 0.25031 0.99891 0.08272 1.00000
  Sm5 Sm 0.25032 0.99957 0.41638 1.00000
  Sm6 Sm 0.74969 0.00109 0.91728 1.00000
  Sm7 Sm 0.86121 0.66560 0.36045 1.00000
  Sm8 Sm 0.86112 0.66581 0.69482 1.00000
  Y1 Y 0.36099 0.66543 0.52755 1.00000
  Y2 Y 0.86093 0.66520 0.02732 1.00000
  Y3 Y 0.63943 0.33494 0.80679 1.00000
  Y4 Y 0.63854 0.33502 0.13830 1.00000
  Y5 Y 0.36146 0.66498 0.86170 1.00000
  Y6 Y 0.36057 0.66506 0.19321 1.00000
  Y7 Y 0.13907 0.33480 0.97268 1.00000
  Y8 Y 0.63901 0.33457 0.47245 1.00000
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