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Ho2UTaC4

Alexandria ALEX

Alex-ID: agm004861906 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ho2UTaC4
Alex-ID
agm004861906
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
228.94
ų
Cell a
6.8628
Å
Cell b
6.8628
Å
Cell c
6.9604
Å
α angle
120.47
°
β angle
120.47
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UTaC4
Ho
4.00 · 25.0%
U
2.00 · 12.5%
Ta
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4238
eV/atom
Corrected total energy
-145.1669
eV
Raw total energy
-145.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ho2UTaC4

Computed at

2023-01-21 21:11:27.626343

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: agm004861906).

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 agm004861906
data_agm004861906
_cell_length_a     6.86281
_cell_length_b     6.86280
_cell_length_c     6.96041
_cell_angle_alpha  120.47151
_cell_angle_beta   120.47173
_cell_angle_gamma  89.76991
_cell_volume       228.94197
_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 0.50000 1.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00001 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00002 1.00000
  U1 U 1.00000 0.50000 1.00000 1.00000
  U2 U 0.00000 0.50000 0.50001 1.00000
  Ta1 Ta 0.50000 0.50000 0.50001 1.00000
  Ta2 Ta 0.99999 0.99999 0.99998 1.00000
  C1 C 0.21361 0.74593 0.97978 1.00000
  C2 C 0.75406 0.28638 0.52023 1.00000
  C3 C 0.24594 0.71361 0.47978 1.00000
  C4 C 0.78638 0.25406 0.02021 1.00000
  C5 C 0.75901 0.74100 0.97594 1.00000
  C6 C 0.75901 0.74099 0.52407 1.00000
  C7 C 0.24100 0.25902 0.47594 1.00000
  C8 C 0.24099 0.25900 0.02405 1.00000
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