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TbU3Al4

Alexandria ALEX

Alex-ID: agm012932961 · Space group: P2_1/m (#11)

Basic Information

Formula
TbU3Al4
Alex-ID
agm012932961
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
342.21
ų
Cell a
9.8123
Å
Cell b
5.9134
Å
Cell c
5.9199
Å
α angle
85.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU3Al4
Tb
2.00 · 12.5%
U
6.00 · 37.5%
Al
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-107.7719
eV
Raw total energy
-107.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.1620
Total magnetisation
7.5385
μB

Additional Information

Prototype ID

AB3C4_2034_spg11

Decomposition

UAl TbAl2 U

Computed at

2024-05-28 09:59:58.797487

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: agm012932961).

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 agm012932961
data_agm012932961
_cell_length_a     9.81234
_cell_length_b     5.91345
_cell_length_c     5.91986
_cell_angle_alpha  85.03143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.20781
_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
  Tb1 Tb 0.00000 0.15433 0.79173 1.00000
  Tb2 Tb 0.50000 0.59955 0.20826 1.00000
  U1 U 0.00000 0.85940 0.33425 1.00000
  U2 U 0.70569 0.08236 0.47312 1.00000
  U3 U 0.79430 0.67130 0.52683 1.00000
  U4 U 0.50000 0.89423 0.66572 1.00000
  U5 U 0.20570 0.67130 0.52683 1.00000
  U6 U 0.29431 0.08236 0.47312 1.00000
  Al1 Al 0.00000 0.36022 0.29434 1.00000
  Al2 Al 0.00000 0.64553 0.90440 1.00000
  Al3 Al 0.74999 0.87698 0.99996 1.00000
  Al4 Al 0.75009 0.37707 0.00018 1.00000
  Al5 Al 0.50000 0.10837 0.09546 1.00000
  Al6 Al 0.50000 0.39346 0.70564 1.00000
  Al7 Al 0.24991 0.37707 0.00018 1.00000
  Al8 Al 0.25001 0.87698 0.99996 1.00000
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