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YHo4Er7

Alexandria ALEX

Alex-ID: agm003665520 · Space group: C2/m (#12)

Basic Information

Formula
YHo4Er7
Alex-ID
agm003665520
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.99
ų
Cell a
5.8003
Å
Cell b
11.4436
Å
Cell c
6.6605
Å
α angle
83.49
°
β angle
64.19
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo4Er7
Y
1.00 · 8.3%
Ho
4.00 · 33.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3027
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-53.1468
eV
Raw total energy
-53.1468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
20.2101
Total magnetisation
0.4259
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2022-04-20 19:32:45.354745

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: agm003665520).

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 agm003665520
data_agm003665520
_cell_length_a     5.80027
_cell_length_b     11.44363
_cell_length_c     6.66051
_cell_angle_alpha  83.49216
_cell_angle_beta   64.18780
_cell_angle_gamma  75.31954
_cell_volume       384.99428
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.63458 0.22517 0.50567 1.00000
  Ho2 Ho 0.36542 0.77483 0.49433 1.00000
  Ho3 Ho 0.75112 0.68366 0.81409 1.00000
  Ho4 Ho 0.24888 0.31634 0.18591 1.00000
  Er1 Er 0.78688 0.92372 0.50252 1.00000
  Er2 Er 0.21312 0.07628 0.49748 1.00000
  Er3 Er 0.05913 0.67485 0.20689 1.00000
  Er4 Er 0.94087 0.32515 0.79311 1.00000
  Er5 Er 0.36507 0.50217 0.76769 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63493 0.49783 0.23231 1.00000
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