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Sr2Pm2Er5

Alexandria ALEX

Alex-ID: agm010040158 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Pm2Er5
Alex-ID
agm010040158
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.34
ų
Cell a
8.2309
Å
Cell b
8.2309
Å
Cell c
11.0794
Å
α angle
75.88
°
β angle
75.88
°
γ angle
25.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pm2Er5
Sr
2.00 · 22.2%
Pm
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1331
eV/atom
Corrected total energy
-34.4971
eV
Raw total energy
-34.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6968
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C5_494_spg12

Decomposition

PmEr2 Pm2Er7 Sr

Computed at

2024-07-13 18:17:58.914401

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: agm010040158).

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 agm010040158
data_agm010040158
_cell_length_a     8.23091
_cell_length_b     8.23091
_cell_length_c     11.07937
_cell_angle_alpha  75.88197
_cell_angle_beta   75.88197
_cell_angle_gamma  25.62886
_cell_volume       314.34361
_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
  Sr1 Sr 0.66384 0.66384 0.12013 1.00000
  Sr2 Sr 0.33616 0.33616 0.87987 1.00000
  Pm1 Pm 0.99155 0.99155 0.34819 1.00000
  Pm2 Pm 0.00845 0.00845 0.65181 1.00000
  Er1 Er 0.34508 0.34508 0.23259 1.00000
  Er2 Er 0.65492 0.65492 0.76741 1.00000
  Er3 Er 0.67231 0.67231 0.44699 1.00000
  Er4 Er 0.32769 0.32769 0.55301 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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