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YEr4

Alexandria ALEX

Alex-ID: agm014237240 · Space group: Immm (#71)

Basic Information

Formula
YEr4
Alex-ID
agm014237240
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.87
ų
Cell a
9.3371
Å
Cell b
9.3371
Å
Cell c
4.9581
Å
α angle
74.59
°
β angle
105.41
°
γ angle
158.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr4
Y
1.00 · 20.0%
Er
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-24.5897
eV
Raw total energy
-24.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_227_spg2

Decomposition

YEr5 Y5Er

Computed at

2025-04-16 05:26:12

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: agm014237240).

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 agm014237240
data_agm014237240
_cell_length_a     9.33712
_cell_length_b     9.33712
_cell_length_c     4.95806
_cell_angle_alpha  74.58964
_cell_angle_beta   105.41036
_cell_angle_gamma  158.29964
_cell_volume       153.86530
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.10104 0.89896 0.60108 1.00000
  Er2 Er 0.89896 0.10104 0.39892 1.00000
  Er3 Er 0.70032 0.29968 0.20035 1.00000
  Er4 Er 0.29968 0.70032 0.79965 1.00000
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