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Ca4Er2Sc5

Alexandria ALEX

Alex-ID: agm012563451 · Space group: P-1 (#2)

Basic Information

Formula
Ca4Er2Sc5
Alex-ID
agm012563451
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.20
ų
Cell a
3.4754
Å
Cell b
8.7942
Å
Cell c
11.2807
Å
α angle
93.93
°
β angle
97.27
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Er2Sc5
Ca
4.00 · 36.4%
Er
2.00 · 18.2%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1572
eV/atom
Corrected total energy
-47.0629
eV
Raw total energy
-47.0629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.2460
Total magnetisation
1.7116
μB

Additional Information

Prototype ID

A2B4C5_384_spg12

Decomposition

Ca Er Sc

Computed at

2024-05-28 14:06:18.439721

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: agm012563451).

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 agm012563451
data_agm012563451
_cell_length_a     3.47539
_cell_length_b     8.79420
_cell_length_c     11.28070
_cell_angle_alpha  93.92884
_cell_angle_beta   97.26509
_cell_angle_gamma  89.63784
_cell_volume       341.20282
_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 0.41280 0.94667 0.31434 1.00000
  Ca2 Ca 0.18234 0.34768 0.89299 1.00000
  Ca3 Ca 0.58720 0.05333 0.68566 1.00000
  Ca4 Ca 0.81766 0.65232 0.10701 1.00000
  Er1 Er 0.90116 0.26141 0.17508 1.00000
  Er2 Er 0.09884 0.73859 0.82492 1.00000
  Sc1 Sc 0.55403 0.48783 0.64211 1.00000
  Sc2 Sc 0.44597 0.51217 0.35789 1.00000
  Sc3 Sc 0.99027 0.26102 0.47027 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.00973 0.73898 0.52973 1.00000
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