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Ho2Er7Tm

Alexandria ALEX

Alex-ID: agm003510232 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2Er7Tm
Alex-ID
agm003510232
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
373.78
ų
Cell a
5.1115
Å
Cell b
9.5303
Å
Cell c
9.5304
Å
α angle
126.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er7Tm
Ho
2.00 · 20.0%
Er
7.00 · 70.0%
Tm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.7136
eV/atom
Formation energy
0.7070
eV/atom
Corrected total energy
-38.4986
eV
Raw total energy
-38.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.3981
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Er5Tm Ho7Er2 HoEr5

Computed at

2022-03-12 21:14:03.001012

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: agm003510232).

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 agm003510232
data_agm003510232
_cell_length_a     5.11153
_cell_length_b     9.53035
_cell_length_c     9.53038
_cell_angle_alpha  126.37975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.78449
_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 0.50000 0.70151 0.29849 1.00000
  Ho2 Ho 0.50000 0.29849 0.70151 1.00000
  Er1 Er 0.00000 0.80478 0.19521 1.00000
  Er2 Er 0.00000 0.19522 0.80479 1.00000
  Er3 Er 0.50000 0.07137 0.28640 1.00000
  Er4 Er 0.50000 0.92863 0.71360 1.00000
  Er5 Er 0.50000 0.28640 0.07137 1.00000
  Er6 Er 0.50000 0.71360 0.92863 1.00000
  Er7 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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