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Ho2Th4Sb3N2

Alexandria ALEX

Alex-ID: agm004490933 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Th4Sb3N2
Alex-ID
agm004490933
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
292.69
ų
Cell a
4.7362
Å
Cell b
4.7362
Å
Cell c
13.4710
Å
α angle
100.12
°
β angle
100.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Th4Sb3N2
Ho
2.00 · 18.2%
Th
4.00 · 36.4%
Sb
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
-1.0469
eV/atom
Corrected total energy
-78.6347
eV
Raw total energy
-78.6347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2174
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ho5ThSb6 Ho5ThN6 Th2Sb ThN

Computed at

2022-06-18 03:42:05.033147

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: agm004490933).

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 agm004490933
data_agm004490933
_cell_length_a     4.73620
_cell_length_b     4.73620
_cell_length_c     13.47097
_cell_angle_alpha  100.12480
_cell_angle_beta   100.12480
_cell_angle_gamma  90.00000
_cell_volume       292.68874
_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 0.30285 0.30285 0.60570 1.00000
  Ho2 Ho 0.69715 0.69715 0.39430 1.00000
  Th1 Th 0.41412 0.91413 0.82825 1.00000
  Th2 Th 0.91412 0.41413 0.82825 1.00000
  Th3 Th 0.08588 0.58587 0.17175 1.00000
  Th4 Th 0.58588 0.08587 0.17175 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.18134 0.18134 0.36268 1.00000
  Sb3 Sb 0.81866 0.81866 0.63732 1.00000
  N1 N 0.39035 0.39035 0.78070 1.00000
  N2 N 0.60965 0.60965 0.21930 1.00000
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