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Pm2Sm5Er2

Alexandria ALEX

Alex-ID: agm009763520 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm5Er2
Alex-ID
agm009763520
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.48
ų
Cell a
8.0715
Å
Cell b
8.0715
Å
Cell c
10.8387
Å
α angle
77.13
°
β angle
77.13
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm5Er2
Pm
2.00 · 22.2%
Sm
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-42.1062
eV
Raw total energy
-42.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2024-05-05 06:24:32.425026

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: agm009763520).

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 agm009763520
data_agm009763520
_cell_length_a     8.07147
_cell_length_b     8.07147
_cell_length_c     10.83867
_cell_angle_alpha  77.13289
_cell_angle_beta   77.13289
_cell_angle_gamma  25.73304
_cell_volume       298.47843
_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 0.00036 0.00036 0.83122 1.00000
  Pm2 Pm 0.99964 0.99964 0.16878 1.00000
  Sm1 Sm 0.33232 0.33232 0.71970 1.00000
  Sm2 Sm 0.66768 0.66768 0.28030 1.00000
  Sm3 Sm 0.66665 0.66665 0.94315 1.00000
  Sm4 Sm 0.33335 0.33335 0.05685 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.66757 0.66757 0.60918 1.00000
  Er2 Er 0.33243 0.33243 0.39082 1.00000
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