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Ca(Sm4Er)2

Alexandria ALEX

Alex-ID: agm005992557 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Sm4Er)2
Alex-ID
agm005992557
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.18
ų
Cell a
5.1242
Å
Cell b
8.1008
Å
Cell c
9.5886
Å
α angle
104.61
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Sm4Er)2
Ca
1.00 · 9.1%
Sm
8.00 · 72.7%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-48.4757
eV
Raw total energy
-48.4757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.4649
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmEr2 Ca Sm

Computed at

2023-10-09 15:39:12.061799

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: agm005992557).

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 agm005992557
data_agm005992557
_cell_length_a     5.12421
_cell_length_b     8.10083
_cell_length_c     9.58861
_cell_angle_alpha  104.61241
_cell_angle_beta   105.49788
_cell_angle_gamma  90.00000
_cell_volume       370.17694
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.68456 0.91005 0.36913 1.00000
  Sm2 Sm 0.40696 0.53860 0.81391 1.00000
  Sm3 Sm 0.14085 0.19116 0.28170 1.00000
  Sm4 Sm 0.95261 0.28071 0.90522 1.00000
  Sm5 Sm 0.85915 0.80884 0.71830 1.00000
  Sm6 Sm 0.59304 0.46140 0.18609 1.00000
  Sm7 Sm 0.31544 0.08995 0.63087 1.00000
  Sm8 Sm 0.04739 0.71929 0.09478 1.00000
  Er1 Er 0.22732 0.63643 0.45465 1.00000
  Er2 Er 0.77268 0.36357 0.54535 1.00000
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