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Y2Er2Sb3

Alexandria ALEX

Alex-ID: agm003304792 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er2Sb3
Alex-ID
agm003304792
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.53
ų
Cell a
4.3434
Å
Cell b
7.3281
Å
Cell c
7.3534
Å
α angle
98.87
°
β angle
90.04
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Sb3
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Sb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.8459
eV/atom
Corrected total energy
-40.3400
eV
Raw total energy
-40.3400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_453_spg12

Decomposition

Y3ErSb4 Y3Er2Sb3 Er5Sb3

Computed at

2022-02-04 00:45:51.111170

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: agm003304792).

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 agm003304792
data_agm003304792
_cell_length_a     4.34345
_cell_length_b     7.32808
_cell_length_c     7.35335
_cell_angle_alpha  98.86578
_cell_angle_beta   90.04292
_cell_angle_gamma  107.29370
_cell_volume       220.53090
_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
  Y1 Y 0.62412 0.24819 0.86470 1.00000
  Y2 Y 0.37588 0.75181 0.13530 1.00000
  Er1 Er 0.88099 0.76082 0.61706 1.00000
  Er2 Er 0.11901 0.23918 0.38294 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.74243 0.48583 0.25413 1.00000
  Sb3 Sb 0.25757 0.51417 0.74587 1.00000
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