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HEAS Data Platform · Materials Science Database

YU2TaC4

Alexandria ALEX

Alex-ID: agm004869082 · Space group: Imma (#74)

Basic Information

Formula
YU2TaC4
Alex-ID
agm004869082
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
227.34
ų
Cell a
6.8604
Å
Cell b
6.8603
Å
Cell c
6.9193
Å
α angle
120.28
°
β angle
120.28
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU2TaC4
Y
2.00 · 12.5%
U
4.00 · 25.0%
Ta
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-160.8513
eV
Raw total energy
-160.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
9.7302
Total magnetisation
0.6857
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

YUC2 UTaC2

Computed at

2023-01-21 22:08:18.589868

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: agm004869082).

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 agm004869082
data_agm004869082
_cell_length_a     6.86036
_cell_length_b     6.86030
_cell_length_c     6.91933
_cell_angle_alpha  120.28497
_cell_angle_beta   120.28484
_cell_angle_gamma  90.44577
_cell_volume       227.33813
_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
  Y1 Y 0.00000 0.50000 1.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.50000 0.50000 1.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  C1 C 0.25893 0.77934 0.01913 1.00000
  C2 C 0.72065 0.24107 0.48086 1.00000
  C3 C 0.27934 0.75893 0.51913 1.00000
  C4 C 0.74107 0.22066 0.98088 1.00000
  C5 C 0.74536 0.75461 0.98524 1.00000
  C6 C 0.74538 0.75463 0.51476 1.00000
  C7 C 0.25462 0.24537 0.48524 1.00000
  C8 C 0.25464 0.24539 0.01476 1.00000
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