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Ca4ErIn5

Alexandria ALEX

Alex-ID: agm066422115 · Space group: R-3m (#166)

Basic Information

Formula
Ca4ErIn5
Alex-ID
agm066422115
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.90
ų
Cell a
11.4911
Å
Cell b
11.4911
Å
Cell c
11.4911
Å
α angle
27.21
°
β angle
27.21
°
γ angle
27.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ErIn5
Ca
4.00 · 40.0%
Er
1.00 · 10.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-30.8216
eV
Raw total energy
-30.8216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
5.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_169_spg166

Decomposition

Ca2ErIn3 CaIn

Computed at

2024-12-20 22:15:18

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: agm066422115).

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 agm066422115
data_agm066422115
_cell_length_a     11.49113
_cell_length_b     11.49113
_cell_length_c     11.49113
_cell_angle_alpha  27.20997
_cell_angle_beta   27.20997
_cell_angle_gamma  27.20997
_cell_volume       279.90489
_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 0.19951 0.19951 0.19951 1.00000
  Ca2 Ca 0.40025 0.40025 0.40025 1.00000
  Ca3 Ca 0.59975 0.59975 0.59975 1.00000
  Ca4 Ca 0.80049 0.80049 0.80049 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.90139 0.90139 0.90139 1.00000
  In2 In 0.09861 0.09861 0.09861 1.00000
  In3 In 0.30083 0.30083 0.30083 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  In5 In 0.69917 0.69917 0.69917 1.00000
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