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Ca2Sm3Er2

Alexandria ALEX

Alex-ID: agm009584097 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm3Er2
Alex-ID
agm009584097
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.85
ų
Cell a
6.3888
Å
Cell b
6.3888
Å
Cell c
10.8924
Å
α angle
85.01
°
β angle
85.01
°
γ angle
32.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm3Er2
Ca
2.00 · 28.6%
Sm
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
0.0834
eV/atom
Corrected total energy
-26.7163
eV
Raw total energy
-26.7163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5807
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

SmEr2 Ca Sm

Computed at

2024-06-28 22:14:33.677283

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: agm009584097).

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 agm009584097
data_agm009584097
_cell_length_a     6.38875
_cell_length_b     6.38875
_cell_length_c     10.89241
_cell_angle_alpha  85.00628
_cell_angle_beta   85.00628
_cell_angle_gamma  32.95512
_cell_volume       240.84834
_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 0.28225 0.28225 0.84691 1.00000
  Ca2 Ca 0.71775 0.71775 0.15309 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.86147 0.86147 0.55436 1.00000
  Sm3 Sm 0.13853 0.13853 0.44564 1.00000
  Er1 Er 0.56200 0.56200 0.71275 1.00000
  Er2 Er 0.43800 0.43800 0.28725 1.00000
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