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Ac2PrSm5Er

Alexandria ALEX

Alex-ID: agm005166149 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2PrSm5Er
Alex-ID
agm005166149
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
655.85
ų
Cell a
5.8424
Å
Cell b
10.6573
Å
Cell c
10.9528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrSm5Er
Ac
4.00 · 22.2%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
0.1474
eV/atom
Corrected total energy
-79.7089
eV
Raw total energy
-79.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
24.8272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrSm4 Ac Sm SmEr2

Computed at

2023-01-19 13:54:33.629909

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: agm005166149).

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 agm005166149
data_agm005166149
_cell_length_a     5.84243
_cell_length_b     10.65733
_cell_length_c     10.95283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.90861
_cell_volume       655.85458
_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 0.88339 0.76679 0.81781 1.00000
  Ac2 Ac 0.11389 0.22779 0.73090 1.00000
  Ac3 Ac 0.11661 0.23321 0.31781 1.00000
  Ac4 Ac 0.88611 0.77221 0.23090 1.00000
  Pr1 Pr 0.58854 0.17708 0.96391 1.00000
  Pr2 Pr 0.41146 0.82292 0.46391 1.00000
  Sm1 Sm 0.38611 0.77222 0.01949 1.00000
  Sm2 Sm 0.71804 0.43607 0.81266 1.00000
  Sm3 Sm 0.48290 0.96581 0.74109 1.00000
  Sm4 Sm 0.29577 0.59154 0.70568 1.00000
  Sm5 Sm 0.98121 0.96243 0.52180 1.00000
  Sm6 Sm 0.61389 0.22778 0.51949 1.00000
  Sm7 Sm 0.28196 0.56393 0.31266 1.00000
  Sm8 Sm 0.51710 0.03419 0.24109 1.00000
  Sm9 Sm 0.70423 0.40846 0.20568 1.00000
  Sm10 Sm 0.01879 0.03757 0.02180 1.00000
  Er1 Er 0.79456 0.58912 0.51062 1.00000
  Er2 Er 0.20544 0.41088 0.01062 1.00000
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