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Ho11Er9Th4

Alexandria ALEX

Alex-ID: agm005753387 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ho11Er9Th4
Alex-ID
agm005753387
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
763.82
ų
Cell a
3.6584
Å
Cell b
15.0459
Å
Cell c
15.0459
Å
α angle
112.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho11Er9Th4
Ho
11.00 · 45.8%
Er
9.00 · 37.5%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-118.4569
eV
Raw total energy
-118.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
35.4941
Total magnetisation
-0.0168
μB

Additional Information

Prototype ID

A4B9C11_8_spg65

Decomposition

Ho7Er2 HoEr5 Ho2Th

Computed at

2023-07-10 23:56:41.105402

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: agm005753387).

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 agm005753387
data_agm005753387
_cell_length_a     3.65843
_cell_length_b     15.04590
_cell_length_c     15.04590
_cell_angle_alpha  112.73996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       763.81603
_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 0.59166 0.95415 1.00000
  Ho2 Ho 0.00000 0.40834 0.04585 1.00000
  Ho3 Ho 0.00000 0.95415 0.59166 1.00000
  Ho4 Ho 0.00000 0.04585 0.40834 1.00000
  Ho5 Ho 0.00000 0.63734 0.36266 1.00000
  Ho6 Ho 0.00000 0.36266 0.63734 1.00000
  Ho7 Ho 0.00000 0.84049 0.15951 1.00000
  Ho8 Ho 0.00000 0.15951 0.84049 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.00000 0.71958 0.71958 1.00000
  Ho11 Ho 0.00000 0.28042 0.28042 1.00000
  Er1 Er 0.50000 0.63453 0.16205 1.00000
  Er2 Er 0.50000 0.36547 0.83795 1.00000
  Er3 Er 0.50000 0.16205 0.63453 1.00000
  Er4 Er 0.50000 0.83795 0.36547 1.00000
  Er5 Er 0.50000 0.78880 0.93582 1.00000
  Er6 Er 0.50000 0.21120 0.06418 1.00000
  Er7 Er 0.50000 0.93582 0.78880 1.00000
  Er8 Er 0.50000 0.06418 0.21120 1.00000
  Er9 Er 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.55505 0.75391 1.00000
  Th2 Th 0.50000 0.44495 0.24609 1.00000
  Th3 Th 0.50000 0.75391 0.55505 1.00000
  Th4 Th 0.50000 0.24609 0.44495 1.00000
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