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Tb4ThTc2

Alexandria ALEX

Alex-ID: agm006074053 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4ThTc2
Alex-ID
agm006074053
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
369.49
ų
Cell a
6.3916
Å
Cell b
7.9233
Å
Cell c
7.8641
Å
α angle
111.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ThTc2
Tb
8.00 · 57.1%
Th
2.00 · 14.3%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-93.6680
eV
Raw total energy
-93.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
13.7430
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2589_spg11

Decomposition

Tb3Tc Tb2ThTc TbTc2

Computed at

2023-10-16 09:25:33

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: agm006074053).

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 agm006074053
data_agm006074053
_cell_length_a     6.39164
_cell_length_b     7.92330
_cell_length_c     7.86407
_cell_angle_alpha  111.91107
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.49032
_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 0.50211 0.41561 0.76121 1.00000
  Tb2 Tb 0.25000 0.24485 0.32368 1.00000
  Tb3 Tb 0.75000 0.75515 0.67632 1.00000
  Tb4 Tb 0.99789 0.41561 0.76121 1.00000
  Tb5 Tb 0.75000 0.02630 0.39569 1.00000
  Tb6 Tb 0.00211 0.58439 0.23879 1.00000
  Tb7 Tb 0.49789 0.58439 0.23879 1.00000
  Tb8 Tb 0.25000 0.97370 0.60431 1.00000
  Th1 Th 0.25000 0.83989 0.96084 1.00000
  Th2 Th 0.75000 0.16011 0.03916 1.00000
  Tc1 Tc 0.25000 0.22994 0.96783 1.00000
  Tc2 Tc 0.75000 0.77006 0.03217 1.00000
  Tc3 Tc 0.75000 0.37905 0.41739 1.00000
  Tc4 Tc 0.25000 0.62095 0.58261 1.00000
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