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Ho2Th6B

Alexandria ALEX

Alex-ID: agm097316282 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho2Th6B
Alex-ID
agm097316282
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.20
ų
Cell a
5.1959
Å
Cell b
5.1959
Å
Cell c
10.1566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Th6B
Ho
2.00 · 22.2%
Th
6.00 · 66.7%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-59.9360
eV
Raw total energy
-59.9360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

HoTh Th HoB2

Computed at

2025-04-06 17:20:30

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: agm097316282).

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 agm097316282
data_agm097316282
_cell_length_a     5.19590
_cell_length_b     5.19590
_cell_length_c     10.15664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.20265
_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 0.73463 1.00000
  Ho2 Ho 0.00000 0.00000 0.26537 1.00000
  Th1 Th 0.50000 0.50000 0.74176 1.00000
  Th2 Th 0.50000 0.50000 0.25824 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Th5 Th 0.50000 0.00000 0.00000 1.00000
  Th6 Th 0.50000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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