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Pm9Sm4Al11

Alexandria ALEX

Alex-ID: agm005746728 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm9Sm4Al11
Alex-ID
agm005746728
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
620.38
ų
Cell a
3.4795
Å
Cell b
13.7824
Å
Cell c
13.7824
Å
α angle
110.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm9Sm4Al11
Pm
9.00 · 37.5%
Sm
4.00 · 16.7%
Al
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-109.9921
eV
Raw total energy
-109.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
17.3931
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A4B9C11_8_spg65

Decomposition

SmAl PmSm2 PmAl

Computed at

2023-07-02 09:34:22.901383

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: agm005746728).

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 agm005746728
data_agm005746728
_cell_length_a     3.47946
_cell_length_b     13.78235
_cell_length_c     13.78235
_cell_angle_alpha  110.17442
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.38356
_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 0.50000 0.61280 0.16172 1.00000
  Pm2 Pm 0.50000 0.38720 0.83828 1.00000
  Pm3 Pm 0.50000 0.16172 0.61280 1.00000
  Pm4 Pm 0.50000 0.83828 0.38720 1.00000
  Pm5 Pm 0.50000 0.79615 0.98664 1.00000
  Pm6 Pm 0.50000 0.20385 0.01336 1.00000
  Pm7 Pm 0.50000 0.98664 0.79615 1.00000
  Pm8 Pm 0.50000 0.01336 0.20385 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.59203 0.75939 1.00000
  Sm2 Sm 0.50000 0.40797 0.24061 1.00000
  Sm3 Sm 0.50000 0.75939 0.59203 1.00000
  Sm4 Sm 0.50000 0.24061 0.40797 1.00000
  Al1 Al 0.00000 0.58630 0.95877 1.00000
  Al2 Al 0.00000 0.41370 0.04123 1.00000
  Al3 Al 0.00000 0.95877 0.58630 1.00000
  Al4 Al 0.00000 0.04123 0.41370 1.00000
  Al5 Al 0.00000 0.62135 0.37865 1.00000
  Al6 Al 0.00000 0.37865 0.62135 1.00000
  Al7 Al 0.00000 0.81327 0.18673 1.00000
  Al8 Al 0.00000 0.18673 0.81327 1.00000
  Al9 Al 0.00000 0.00000 0.00000 1.00000
  Al10 Al 0.00000 0.79624 0.79624 1.00000
  Al11 Al 0.00000 0.20376 0.20376 1.00000
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