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Pm10SmY4

Alexandria ALEX

Alex-ID: agm005997415 · Space group: I4/m (#87)

Basic Information

Formula
Pm10SmY4
Alex-ID
agm005997415
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
599.89
ų
Cell a
7.8124
Å
Cell b
9.5940
Å
Cell c
9.5940
Å
α angle
80.46
°
β angle
65.97
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10SmY4
Pm
10.00 · 66.7%
Sm
1.00 · 6.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7325
eV/atom
Formation energy
0.7277
eV/atom
Corrected total energy
-67.1666
eV
Raw total energy
-67.1666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-08-08 19:04:21.957958

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: agm005997415).

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 agm005997415
data_agm005997415
_cell_length_a     7.81240
_cell_length_b     9.59401
_cell_length_c     9.59401
_cell_angle_alpha  80.45797
_cell_angle_beta   65.97408
_cell_angle_gamma  65.97408
_cell_volume       599.88750
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.65088 0.30000 0.89899 1.00000
  Pm3 Pm 0.04913 0.10101 0.30000 1.00000
  Pm4 Pm 0.45014 0.89899 0.70000 1.00000
  Pm5 Pm 0.84986 0.70000 0.10101 1.00000
  Pm6 Pm 0.34912 0.70000 0.10101 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.15014 0.30000 0.89899 1.00000
  Pm9 Pm 0.54986 0.10101 0.30000 1.00000
  Pm10 Pm 0.95087 0.89899 0.70000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.39977 0.80078 0.39968 1.00000
  Y2 Y 0.79945 0.60032 0.80078 1.00000
  Y3 Y 0.20055 0.39968 0.19922 1.00000
  Y4 Y 0.60023 0.19922 0.60032 1.00000
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