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AcPrSm2Er

Alexandria ALEX

Alex-ID: agm005000353 · Space group: Cmcm (#63)

Basic Information

Formula
AcPrSm2Er
Alex-ID
agm005000353
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.69
ų
Cell a
7.3719
Å
Cell b
8.3505
Å
Cell c
7.4078
Å
α angle
124.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrSm2Er
Ac
2.00 · 20.0%
Pr
2.00 · 20.0%
Sm
4.00 · 40.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3522
eV/atom
Formation energy
0.3491
eV/atom
Corrected total energy
-42.3134
eV
Raw total energy
-42.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1091
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2_1732_spg63

Decomposition

Pr(SmEr3)2 PrSm4 Ac Pr

Computed at

2022-07-05 01:47:38.713950

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: agm005000353).

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 agm005000353
data_agm005000353
_cell_length_a     7.37193
_cell_length_b     8.35053
_cell_length_c     7.40784
_cell_angle_alpha  124.30703
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.68831
_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 0.25000 0.75653 0.51306 1.00000
  Ac2 Ac 0.75000 0.24347 0.48694 1.00000
  Pr1 Pr 0.25000 0.06060 0.12120 1.00000
  Pr2 Pr 0.75000 0.93940 0.87880 1.00000
  Sm1 Sm 0.50000 0.30530 0.00000 1.00000
  Sm2 Sm 0.00000 0.69470 1.00000 1.00000
  Sm3 Sm 0.50000 0.69470 1.00000 1.00000
  Sm4 Sm 0.00000 0.30530 0.00000 1.00000
  Er1 Er 0.75000 0.69034 0.38068 1.00000
  Er2 Er 0.25000 0.30966 0.61932 1.00000
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