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Ho4Er2ThSc

Alexandria ALEX

Alex-ID: agm004863547 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ho4Er2ThSc
Alex-ID
agm004863547
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.82
ų
Cell a
5.7749
Å
Cell b
5.7768
Å
Cell c
9.3171
Å
α angle
51.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er2ThSc
Ho
4.00 · 50.0%
Er
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1475
eV/atom
Corrected total energy
-40.0135
eV
Raw total energy
-40.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3847
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Ho7Er2 HoEr5 HoErSc4 Ho2Th

Computed at

2022-07-20 02:27:06.359652

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: agm004863547).

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 agm004863547
data_agm004863547
_cell_length_a     5.77492
_cell_length_b     5.77675
_cell_length_c     9.31706
_cell_angle_alpha  51.66795
_cell_angle_beta   89.99956
_cell_angle_gamma  89.99954
_cell_volume       243.81616
_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 0.00000 0.74164 0.75844 1.00000
  Ho2 Ho 1.00000 0.25836 0.24156 1.00000
  Ho3 Ho 0.50000 0.75866 0.24166 1.00000
  Ho4 Ho 0.50000 0.24134 0.75834 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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