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Ho4Er5Tm2

Alexandria ALEX

Alex-ID: agm005651126 · Space group: C2/m (#12)

Basic Information

Formula
Ho4Er5Tm2
Alex-ID
agm005651126
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.75
ų
Cell a
4.9504
Å
Cell b
6.0661
Å
Cell c
17.5009
Å
α angle
80.14
°
β angle
135.00
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er5Tm2
Ho
4.00 · 36.4%
Er
5.00 · 45.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-49.8264
eV
Raw total energy
-49.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_402_spg12

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-06-24 07:18:30.329141

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: agm005651126).

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 agm005651126
data_agm005651126
_cell_length_a     4.95036
_cell_length_b     6.06608
_cell_length_c     17.50094
_cell_angle_alpha  80.14061
_cell_angle_beta   134.99551
_cell_angle_gamma  114.05472
_cell_volume       333.75374
_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 0.32016 0.45516 0.63638 1.00000
  Ho2 Ho 0.95530 0.36355 0.90910 1.00000
  Ho3 Ho 0.67984 0.54484 0.36362 1.00000
  Ho4 Ho 0.04470 0.63645 0.09090 1.00000
  Er1 Er 0.86465 0.09141 0.72740 1.00000
  Er2 Er 0.13535 0.90859 0.27260 1.00000
  Er3 Er 0.77383 0.81877 0.54560 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.22617 0.18123 0.45440 1.00000
  Tm1 Tm 0.40874 0.72762 0.81814 1.00000
  Tm2 Tm 0.59126 0.27238 0.18186 1.00000
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