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Ho5Er7Tm

Alexandria ALEX

Alex-ID: agm003680397 · Space group: Imm2 (#44)

Basic Information

Formula
Ho5Er7Tm
Alex-ID
agm003680397
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
413.27
ų
Cell a
6.5999
Å
Cell b
8.5756
Å
Cell c
8.5756
Å
α angle
79.86
°
β angle
67.37
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er7Tm
Ho
5.00 · 38.5%
Er
7.00 · 53.8%
Tm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2731
eV/atom
Formation energy
0.2675
eV/atom
Corrected total energy
-55.8266
eV
Raw total energy
-55.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.0667
Total magnetisation
-0.0204
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Er5Tm Ho7Er2 HoEr5

Computed at

2022-04-10 07:10:01.292739

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: agm003680397).

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 agm003680397
data_agm003680397
_cell_length_a     6.59986
_cell_length_b     8.57562
_cell_length_c     8.57562
_cell_angle_alpha  79.86376
_cell_angle_beta   67.36844
_cell_angle_gamma  67.36844
_cell_volume       413.27062
_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
  Ho1 Ho 0.46213 0.99579 0.54345 1.00000
  Ho2 Ho 0.99863 0.99579 0.54345 1.00000
  Ho3 Ho 0.46213 0.54345 0.99579 1.00000
  Ho4 Ho 0.99863 0.54345 0.99579 1.00000
  Ho5 Ho 0.73107 0.76893 0.76893 1.00000
  Er1 Er 0.73106 0.26894 0.26894 1.00000
  Er2 Er 0.42344 0.57656 0.57656 1.00000
  Er3 Er 0.98095 0.34859 0.68951 1.00000
  Er4 Er 0.98095 0.68951 0.34859 1.00000
  Er5 Er 0.23116 0.26884 0.26884 1.00000
  Er6 Er 0.48053 0.84902 0.18992 1.00000
  Er7 Er 0.48053 0.18992 0.84902 1.00000
  Tm1 Tm 0.03880 0.96120 0.96120 1.00000
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