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HEAS Data Platform · Materials Science Database

Pm2Sm7

Alexandria ALEX

Alex-ID: agm010047646 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Sm7
Alex-ID
agm010047646
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.38
ų
Cell a
6.2927
Å
Cell b
6.2930
Å
Cell c
8.1315
Å
α angle
82.46
°
β angle
75.02
°
γ angle
80.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm7
Pm
2.00 · 22.2%
Sm
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-42.3978
eV
Raw total energy
-42.3978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_151_spg2

Decomposition

PmSm2 Sm

Computed at

2024-05-15 07:49:43.688060

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: agm010047646).

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 agm010047646
data_agm010047646
_cell_length_a     6.29269
_cell_length_b     6.29299
_cell_length_c     8.13153
_cell_angle_alpha  82.45737
_cell_angle_beta   75.01745
_cell_angle_gamma  80.39563
_cell_volume       305.38482
_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 0.33344 0.66696 0.66680 1.00000
  Pm2 Pm 0.66656 0.33304 0.33320 1.00000
  Sm1 Sm 0.88913 0.77777 0.44424 1.00000
  Sm2 Sm 0.11087 0.22223 0.55576 1.00000
  Sm3 Sm 0.44426 0.88912 0.22181 1.00000
  Sm4 Sm 0.55574 0.11088 0.77819 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.77784 0.55552 0.88897 1.00000
  Sm7 Sm 0.22216 0.44448 0.11103 1.00000
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