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Ho2Er5Tm

Alexandria ALEX

Alex-ID: agm050979983 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er5Tm
Alex-ID
agm050979983
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.13
ų
Cell a
11.8560
Å
Cell b
11.8560
Å
Cell c
6.0810
Å
α angle
75.14
°
β angle
104.86
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er5Tm
Ho
2.00 · 25.0%
Er
5.00 · 62.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-36.4244
eV
Raw total energy
-36.4244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.9544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_197_spg12

Decomposition

Er2Tm Er5Tm Ho7Er2

Computed at

2025-03-30 15:01:54

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: agm050979983).

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 agm050979983
data_agm050979983
_cell_length_a     11.85598
_cell_length_b     11.85598
_cell_length_c     6.08099
_cell_angle_alpha  75.13869
_cell_angle_beta   104.86131
_cell_angle_gamma  162.94428
_cell_volume       242.12718
_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 0.75006 0.24994 0.25012 1.00000
  Ho2 Ho 0.24994 0.75006 0.74988 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.37534 0.62466 0.53951 1.00000
  Er3 Er 0.87529 0.12471 0.03970 1.00000
  Er4 Er 0.62466 0.37534 0.46049 1.00000
  Er5 Er 0.12471 0.87529 0.96030 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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