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Pm3(SmU)2

Alexandria ALEX

Alex-ID: agm009072964 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(SmU)2
Alex-ID
agm009072964
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.93
ų
Cell a
3.6623
Å
Cell b
6.7712
Å
Cell c
9.3154
Å
α angle
101.15
°
β angle
90.09
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmU)2
Pm
3.00 · 42.9%
Sm
2.00 · 28.6%
U
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
0.2067
eV/atom
Corrected total energy
-44.8283
eV
Raw total energy
-44.8283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.5188
Total magnetisation
1.9014
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Pm PmSm2 U

Computed at

2024-07-13 02:26:56.398071

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: agm009072964).

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 agm009072964
data_agm009072964
_cell_length_a     3.66225
_cell_length_b     6.77123
_cell_length_c     9.31537
_cell_angle_alpha  101.14607
_cell_angle_beta   90.08813
_cell_angle_gamma  105.61732
_cell_volume       217.92611
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.15090 0.30281 0.38228 1.00000
  Pm3 Pm 0.84910 0.69719 0.61772 1.00000
  Sm1 Sm 0.58796 0.17747 0.69639 1.00000
  Sm2 Sm 0.41204 0.82253 0.30361 1.00000
  U1 U 0.72899 0.45679 0.08112 1.00000
  U2 U 0.27101 0.54321 0.91888 1.00000
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