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Pm3SmY8

Alexandria ALEX

Alex-ID: agm006010708 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3SmY8
Alex-ID
agm006010708
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
399.92
ų
Cell a
8.5423
Å
Cell b
8.5509
Å
Cell c
8.5423
Å
α angle
95.80
°
β angle
136.28
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmY8
Pm
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-70.5347
eV
Raw total energy
-70.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
23.4088
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Pm2SmY6 PmY2

Computed at

2023-09-13 02:22:20

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: agm006010708).

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 agm006010708
data_agm006010708
_cell_length_a     8.54229
_cell_length_b     8.55093
_cell_length_c     8.54229
_cell_angle_alpha  95.80094
_cell_angle_beta   136.28117
_cell_angle_gamma  100.13145
_cell_volume       399.91769
_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 0.49801 0.75015 0.24801 1.00000
  Pm2 Pm 0.49786 0.24985 0.74786 1.00000
  Pm3 Pm 0.16847 0.50000 0.66847 1.00000
  Sm1 Sm 0.16889 1.00000 0.16889 1.00000
  Y1 Y 0.50101 0.33334 0.16740 1.00000
  Y2 Y 0.50158 0.83362 0.66749 1.00000
  Y3 Y 0.83405 0.66666 0.16767 1.00000
  Y4 Y 0.83387 0.16638 0.66796 1.00000
  Y5 Y 0.16550 0.41636 0.24915 1.00000
  Y6 Y 0.83272 0.08329 0.24853 1.00000
  Y7 Y 0.83279 0.58364 0.74915 1.00000
  Y8 Y 0.16523 0.91671 0.74943 1.00000
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