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Ba4Tb4U3

Alexandria ALEX

Alex-ID: agm009021467 · Space group: Amm2 (#38)

Basic Information

Formula
Ba4Tb4U3
Alex-ID
agm009021467
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
408.88
ų
Cell a
4.0131
Å
Cell b
6.3365
Å
Cell c
16.8608
Å
α angle
100.81
°
β angle
103.62
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tb4U3
Ba
4.00 · 36.4%
Tb
4.00 · 36.4%
U
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2664
eV/atom
Formation energy
0.2664
eV/atom
Corrected total energy
-57.1547
eV
Raw total energy
-57.1547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.8524
Total magnetisation
4.4164
μB

Additional Information

Prototype ID

A3B4C4_563_spg1

Decomposition

Ba Tb U

Computed at

2024-07-17 16:14:06.327767

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: agm009021467).

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 agm009021467
data_agm009021467
_cell_length_a     4.01313
_cell_length_b     6.33654
_cell_length_c     16.86083
_cell_angle_alpha  100.80613
_cell_angle_beta   103.61814
_cell_angle_gamma  90.00522
_cell_volume       408.87702
_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
  Ba1 Ba 0.17264 0.33425 0.66913 1.00000
  Ba2 Ba 0.82692 0.66555 0.33127 1.00000
  Ba3 Ba 0.58963 0.79180 0.58409 1.00000
  Ba4 Ba 0.41060 0.20820 0.41690 1.00000
  Tb1 Tb 0.67467 0.08890 0.17780 1.00000
  Tb2 Tb 0.86417 0.43112 0.86206 1.00000
  Tb3 Tb 0.13175 0.56684 0.13353 1.00000
  Tb4 Tb 0.32775 0.91179 0.82341 1.00000
  U1 U 0.49620 0.27758 0.99603 1.00000
  U2 U 0.49611 0.71893 0.99599 1.00000
  U3 U 0.00955 0.00504 0.00964 1.00000
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