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Ca(Y4Er3)2

Alexandria ALEX

Alex-ID: agm006014035 · Space group: P-3 (#147)

Basic Information

Formula
Ca(Y4Er3)2
Alex-ID
agm006014035
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
508.78
ų
Cell a
6.5138
Å
Cell b
9.4970
Å
Cell c
9.4970
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Y4Er3)2
Ca
1.00 · 6.7%
Y
8.00 · 53.3%
Er
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
0.2469
eV/atom
Corrected total energy
-77.3798
eV
Raw total energy
-77.3798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
24.0341
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

YEr5 Y5Er Ca

Computed at

2023-08-31 01:40:59.304943

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: agm006014035).

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 agm006014035
data_agm006014035
_cell_length_a     6.51378
_cell_length_b     9.49697
_cell_length_c     9.49698
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.78488
_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
  Y1 Y 0.90412 0.97677 0.31382 1.00000
  Y2 Y 0.90412 0.68618 0.66295 1.00000
  Y3 Y 0.90412 0.33705 0.02323 1.00000
  Y4 Y 0.09588 0.02323 0.68618 1.00000
  Y5 Y 0.09588 0.31382 0.33705 1.00000
  Y6 Y 0.09588 0.66295 0.97677 1.00000
  Y7 Y 0.83932 0.33333 0.66667 1.00000
  Y8 Y 0.16068 0.66667 0.33333 1.00000
  Er1 Er 0.59372 0.67702 0.10509 1.00000
  Er2 Er 0.59372 0.89491 0.57194 1.00000
  Er3 Er 0.59372 0.42806 0.32298 1.00000
  Er4 Er 0.40628 0.32298 0.89491 1.00000
  Er5 Er 0.40628 0.10509 0.42806 1.00000
  Er6 Er 0.40628 0.57194 0.67702 1.00000
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