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Ho2Er4TmSc

Alexandria ALEX

Alex-ID: agm004863399 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ho2Er4TmSc
Alex-ID
agm004863399
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.97
ų
Cell a
4.9198
Å
Cell b
4.9210
Å
Cell c
10.9914
Å
α angle
63.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er4TmSc
Ho
2.00 · 25.0%
Er
4.00 · 50.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-37.9385
eV
Raw total energy
-37.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7719
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Er2Tm Er5Tm Ho7Er2 HoErSc4

Computed at

2023-01-29 03:35:49.662899

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: agm004863399).

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 agm004863399
data_agm004863399
_cell_length_a     4.91984
_cell_length_b     4.92098
_cell_length_c     10.99142
_cell_angle_alpha  63.41165
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99980
_cell_volume       237.96529
_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 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.74682 0.75390 1.00000
  Er2 Er 1.00000 0.25318 0.24610 1.00000
  Er3 Er 0.50000 0.75312 0.24605 1.00000
  Er4 Er 0.50000 0.24688 0.75395 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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