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AcPm5SmEr2

Alexandria ALEX

Alex-ID: agm005166355 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcPm5SmEr2
Alex-ID
agm005166355
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
642.14
ų
Cell a
5.5794
Å
Cell b
12.4374
Å
Cell c
9.4956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5SmEr2
Ac
2.00 · 11.1%
Pm
10.00 · 55.6%
Sm
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.1463
eV/atom
Corrected total energy
-80.7886
eV
Raw total energy
-80.7886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.5464
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

PmSm2 Pm2SmEr6 Ac Pm

Computed at

2023-01-17 21:17:01.779152

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: agm005166355).

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 agm005166355
data_agm005166355
_cell_length_a     5.57943
_cell_length_b     12.43737
_cell_length_c     9.49557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96178
_cell_volume       642.14040
_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
  Ac1 Ac 0.60234 0.20469 0.92588 1.00000
  Ac2 Ac 0.39766 0.79531 0.42588 1.00000
  Pm1 Pm 0.39547 0.79095 0.03184 1.00000
  Pm2 Pm 0.74113 0.48226 0.85871 1.00000
  Pm3 Pm 0.47532 0.95063 0.75320 1.00000
  Pm4 Pm 0.31090 0.62180 0.72559 1.00000
  Pm5 Pm 0.00839 0.01678 0.53392 1.00000
  Pm6 Pm 0.60453 0.20905 0.53184 1.00000
  Pm7 Pm 0.25887 0.51774 0.35871 1.00000
  Pm8 Pm 0.52468 0.04937 0.25320 1.00000
  Pm9 Pm 0.68910 0.37820 0.22559 1.00000
  Pm10 Pm 0.99161 0.98322 0.03392 1.00000
  Sm1 Sm 0.76352 0.52703 0.53456 1.00000
  Sm2 Sm 0.23648 0.47297 0.03456 1.00000
  Er1 Er 0.88782 0.77563 0.78832 1.00000
  Er2 Er 0.17273 0.34546 0.67195 1.00000
  Er3 Er 0.11218 0.22437 0.28832 1.00000
  Er4 Er 0.82727 0.65454 0.17195 1.00000
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