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HoErTh4

Alexandria ALEX

Alex-ID: agm005776554 · Space group: C2/m (#12)

Basic Information

Formula
HoErTh4
Alex-ID
agm005776554
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.36
ų
Cell a
6.1587
Å
Cell b
7.1492
Å
Cell c
9.3546
Å
α angle
78.97
°
β angle
76.93
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErTh4
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-77.1566
eV
Raw total energy
-77.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
17.6812
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1395_spg12

Decomposition

HoErTh2 Th

Computed at

2023-07-28 12:34:53.364132

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: agm005776554).

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 agm005776554
data_agm005776554
_cell_length_a     6.15867
_cell_length_b     7.14921
_cell_length_c     9.35457
_cell_angle_alpha  78.97108
_cell_angle_beta   76.92806
_cell_angle_gamma  73.08838
_cell_volume       380.35785
_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 0.49999 0.75000 0.50000 1.00000
  Ho2 Ho 0.50001 0.25000 0.50000 1.00000
  Er1 Er 0.00004 0.74999 1.00000 1.00000
  Er2 Er 0.99996 0.25001 0.00000 1.00000
  Th1 Th 0.99783 0.58320 0.66653 1.00000
  Th2 Th 0.50126 0.41679 0.83432 1.00000
  Th3 Th 0.00214 0.91679 0.33347 1.00000
  Th4 Th 0.49874 0.58321 0.16568 1.00000
  Th5 Th 0.49872 0.08321 0.16569 1.00000
  Th6 Th 0.99786 0.08321 0.66653 1.00000
  Th7 Th 0.50128 0.91679 0.83431 1.00000
  Th8 Th 0.00217 0.41680 0.33347 1.00000
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