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Ho2Er3Tm5

Alexandria ALEX

Alex-ID: agm003345474 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ho2Er3Tm5
Alex-ID
agm003345474
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
649.85
ų
Cell a
6.1522
Å
Cell b
10.9331
Å
Cell c
10.9331
Å
α angle
100.36
°
β angle
73.66
°
γ angle
73.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3Tm5
Ho
4.00 · 20.0%
Er
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3702
eV/atom
Formation energy
0.3616
eV/atom
Corrected total energy
-83.1733
eV
Raw total energy
-83.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
29.4080
Total magnetisation
-0.0080
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

ErTm2 ErTm5 Ho7Er2

Computed at

2022-01-30 18:03:16.341553

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: agm003345474).

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 agm003345474
data_agm003345474
_cell_length_a     6.15220
_cell_length_b     10.93313
_cell_length_c     10.93313
_cell_angle_alpha  100.35759
_cell_angle_beta   73.65889
_cell_angle_gamma  73.65885
_cell_volume       649.85022
_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 0.09992 0.74360 0.05656 1.00000
  Ho2 Ho 0.90008 0.25640 0.94344 1.00000
  Ho3 Ho 0.59992 0.05656 0.74360 1.00000
  Ho4 Ho 0.40008 0.94344 0.25640 1.00000
  Er1 Er 0.25000 0.00000 0.00000 1.00000
  Er2 Er 0.75000 0.00000 0.00000 1.00000
  Er3 Er 0.34042 0.40930 0.90986 1.00000
  Er4 Er 0.65958 0.59070 0.09014 1.00000
  Er5 Er 0.84042 0.90986 0.40930 1.00000
  Er6 Er 0.15958 0.09014 0.59070 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50088 0.74912 0.74912 1.00000
  Tm4 Tm 0.99912 0.25088 0.25088 1.00000
  Tm5 Tm 0.49912 0.25088 0.25088 1.00000
  Tm6 Tm 0.00088 0.74912 0.74912 1.00000
  Tm7 Tm 0.09833 0.55785 0.24548 1.00000
  Tm8 Tm 0.90167 0.44215 0.75452 1.00000
  Tm9 Tm 0.59833 0.24548 0.55785 1.00000
  Tm10 Tm 0.40167 0.75452 0.44215 1.00000
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