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YHo4(ErTm)2

Alexandria ALEX

Alex-ID: agm004558728 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YHo4(ErTm)2
Alex-ID
agm004558728
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.02
ų
Cell a
3.5538
Å
Cell b
9.3989
Å
Cell c
9.4151
Å
α angle
115.30
°
β angle
90.00
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo4(ErTm)2
Y
1.00 · 11.1%
Ho
4.00 · 44.4%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-42.8160
eV
Raw total energy
-42.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6723
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D4_214_spg12

Decomposition

Y5Ho Ho7Er2 ErTm5 ErTm2

Computed at

2022-06-19 23:25:36.640116

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: agm004558728).

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 agm004558728
data_agm004558728
_cell_length_a     3.55380
_cell_length_b     9.39890
_cell_length_c     9.41514
_cell_angle_alpha  115.30450
_cell_angle_beta   90.00000
_cell_angle_gamma  100.89759
_cell_volume       278.02207
_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 0.81434 0.62868 0.66576 1.00000
  Ho2 Ho 0.18566 0.37132 0.33424 1.00000
  Ho3 Ho 0.51888 0.03777 0.33571 1.00000
  Ho4 Ho 0.48112 0.96223 0.66429 1.00000
  Er1 Er 0.85186 0.70371 0.33270 1.00000
  Er2 Er 0.14814 0.29629 0.66730 1.00000
  Tm1 Tm 0.33253 0.66506 0.00004 1.00000
  Tm2 Tm 0.66747 0.33494 0.99996 1.00000
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