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Ho3Er9Tm2

Alexandria ALEX

Alex-ID: agm005615744 · Space group: P-1 (#2)

Basic Information

Formula
Ho3Er9Tm2
Alex-ID
agm005615744
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
437.32
ų
Cell a
6.0463
Å
Cell b
11.4236
Å
Cell c
11.4385
Å
α angle
45.82
°
β angle
63.44
°
γ angle
50.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er9Tm2
Ho
3.00 · 21.4%
Er
9.00 · 64.3%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.1517
eV/atom
Corrected total energy
-61.6204
eV
Raw total energy
-61.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_212_spg2

Decomposition

Er2Tm Er5Tm Ho7Er2

Computed at

2023-06-14 06:21:29.221337

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: agm005615744).

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 agm005615744
data_agm005615744
_cell_length_a     6.04634
_cell_length_b     11.42357
_cell_length_c     11.43849
_cell_angle_alpha  45.81606
_cell_angle_beta   63.43609
_cell_angle_gamma  50.52563
_cell_volume       437.32128
_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 0.99999 1.00000 1.00000 1.00000
  Ho2 Ho 0.88430 0.11713 0.24872 1.00000
  Ho3 Ho 0.11570 0.88287 0.75128 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.49580 0.08849 0.56840 1.00000
  Er3 Er 0.50420 0.91151 0.43160 1.00000
  Er4 Er 0.70115 0.70312 0.95139 1.00000
  Er5 Er 0.29885 0.29688 0.04861 1.00000
  Er6 Er 0.17275 0.66810 0.61509 1.00000
  Er7 Er 0.82725 0.33190 0.38491 1.00000
  Er8 Er 0.73815 0.47445 0.84385 1.00000
  Er9 Er 0.26186 0.52555 0.15616 1.00000
  Tm1 Tm 0.46492 0.18605 0.80093 1.00000
  Tm2 Tm 0.53506 0.81395 0.19907 1.00000
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