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Ho(UTc)2

Alexandria ALEX

Alex-ID: agm005960669 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho(UTc)2
Alex-ID
agm005960669
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.51
ų
Cell a
6.2315
Å
Cell b
7.6894
Å
Cell c
5.8843
Å
α angle
89.98
°
β angle
90.02
°
γ angle
133.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(UTc)2
Ho
2.00 · 20.0%
U
4.00 · 40.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.0883
eV/atom
Corrected total energy
-96.6570
eV
Raw total energy
-96.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.9170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1505_spg11

Decomposition

Ho2UTc2 U2Tc HoTc2

Computed at

2023-08-06 02:38:37.653312

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: agm005960669).

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 agm005960669
data_agm005960669
_cell_length_a     6.23146
_cell_length_b     7.68945
_cell_length_c     5.88428
_cell_angle_alpha  89.97633
_cell_angle_beta   90.01626
_cell_angle_gamma  133.20766
_cell_volume       205.50990
_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 0.00913 0.13012 0.24999 1.00000
  Ho2 Ho 0.99087 0.86988 0.75001 1.00000
  U1 U 0.31190 0.66794 0.52427 1.00000
  U2 U 0.68846 0.33236 0.02406 1.00000
  U3 U 0.68810 0.33206 0.47573 1.00000
  U4 U 0.31154 0.66764 0.97594 1.00000
  Tc1 Tc 0.60286 0.59425 0.25002 1.00000
  Tc2 Tc 0.79617 0.14714 0.74998 1.00000
  Tc3 Tc 0.20383 0.85286 0.25002 1.00000
  Tc4 Tc 0.39714 0.40575 0.74998 1.00000
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