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TbUTi2(Cr8Fe3)2

Alexandria ALEX

Alex-ID: agm010793035 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TbUTi2(Cr8Fe3)2
Alex-ID
agm010793035
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
339.19
ų
Cell a
6.4648
Å
Cell b
6.4648
Å
Cell c
12.0797
Å
α angle
88.48
°
β angle
88.48
°
γ angle
42.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbUTi2(Cr8Fe3)2
Tb
1.00 · 3.8%
U
1.00 · 3.8%
Ti
2.00 · 7.7%
Cr
16.00 · 61.5%
Fe
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
0.1421
eV/atom
Corrected total energy
-232.7672
eV
Raw total energy
-232.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.8673
Total magnetisation
6.8916
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TiFe2 TbUFe2 Cr

Computed at

2024-06-02 02:26:45.047871

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: agm010793035).

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 agm010793035
data_agm010793035
_cell_length_a     6.46477
_cell_length_b     6.46477
_cell_length_c     12.07968
_cell_angle_alpha  88.47914
_cell_angle_beta   88.47914
_cell_angle_gamma  42.23187
_cell_volume       339.18767
_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 0.49956 0.49956 0.49912 1.00000
  U1 U 0.99874 0.99874 0.00133 1.00000
  Ti1 Ti 0.68133 0.68133 0.69541 1.00000
  Ti2 Ti 0.20226 0.20226 0.18747 1.00000
  Cr1 Cr 0.58255 0.58255 0.91005 1.00000
  Cr2 Cr 0.11768 0.11768 0.38730 1.00000
  Cr3 Cr 0.88151 0.88151 0.61120 1.00000
  Cr4 Cr 0.41649 0.41649 0.08492 1.00000
  Cr5 Cr 0.10627 0.10627 0.61368 1.00000
  Cr6 Cr 0.62295 0.62295 0.11790 1.00000
  Cr7 Cr 0.37374 0.37374 0.87840 1.00000
  Cr8 Cr 0.88571 0.88571 0.38009 1.00000
  Cr9 Cr 0.73923 0.23935 0.74976 1.00000
  Cr10 Cr 0.25317 0.75761 0.25151 1.00000
  Cr11 Cr 0.23935 0.73923 0.74976 1.00000
  Cr12 Cr 0.75761 0.25317 0.25151 1.00000
  Cr13 Cr 0.50197 0.99996 0.49828 1.00000
  Cr14 Cr 0.99961 0.49893 0.99644 1.00000
  Cr15 Cr 0.99996 0.50197 0.49828 1.00000
  Cr16 Cr 0.49893 0.99961 0.99644 1.00000
  Fe1 Fe 0.30968 0.30968 0.67826 1.00000
  Fe2 Fe 0.83028 0.83028 0.17185 1.00000
  Fe3 Fe 0.16523 0.16523 0.82262 1.00000
  Fe4 Fe 0.68534 0.68534 0.31738 1.00000
  Fe5 Fe 0.81866 0.81866 0.82655 1.00000
  Fe6 Fe 0.33212 0.33212 0.32448 1.00000
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