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Ca2Sm5Er4

Alexandria ALEX

Alex-ID: agm005668137 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm5Er4
Alex-ID
agm005668137
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.42
ų
Cell a
9.3749
Å
Cell b
9.3750
Å
Cell c
7.1212
Å
α angle
101.31
°
β angle
99.82
°
γ angle
136.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm5Er4
Ca
2.00 · 18.2%
Sm
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
0.2152
eV/atom
Corrected total energy
-43.5054
eV
Raw total energy
-43.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6187
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

SmEr2 Ca Sm

Computed at

2023-06-21 12:44:48.249718

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: agm005668137).

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 agm005668137
data_agm005668137
_cell_length_a     9.37494
_cell_length_b     9.37498
_cell_length_c     7.12115
_cell_angle_alpha  101.31044
_cell_angle_beta   99.82044
_cell_angle_gamma  136.17646
_cell_volume       377.42435
_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 0.08396 0.29439 0.37834 1.00000
  Ca2 Ca 0.91604 0.70561 0.62166 1.00000
  Sm1 Sm 0.39045 0.22088 0.15714 1.00000
  Sm2 Sm 0.60955 0.77912 0.84286 1.00000
  Sm3 Sm 0.50000 1.00000 0.50000 1.00000
  Sm4 Sm 0.93626 0.76669 0.15714 1.00000
  Sm5 Sm 0.06374 0.23331 0.84286 1.00000
  Er1 Er 0.42012 0.27850 0.69862 1.00000
  Er2 Er 0.57988 0.72150 0.30138 1.00000
  Er3 Er 0.23105 0.70972 0.94077 1.00000
  Er4 Er 0.76896 0.29028 0.05923 1.00000
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