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Tb6Nd3Tl

Alexandria ALEX

Alex-ID: agm005996360 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb6Nd3Tl
Alex-ID
agm005996360
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
647.39
ų
Cell a
3.5396
Å
Cell b
12.8906
Å
Cell c
14.4611
Å
α angle
101.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd3Tl
Tb
12.00 · 60.0%
Nd
6.00 · 30.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-88.5733
eV
Raw total energy
-88.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
27.6778
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

Tb5Tl3 Tb5Nd3 Nd5Tl3

Computed at

2023-09-18 11:11:22

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: agm005996360).

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 agm005996360
data_agm005996360
_cell_length_a     3.53959
_cell_length_b     12.89055
_cell_length_c     14.46111
_cell_angle_alpha  101.13957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.38923
_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 0.75000 0.48777 0.69052 1.00000
  Tb2 Tb 0.25000 0.51223 0.30948 1.00000
  Tb3 Tb 0.75000 0.81000 0.07831 1.00000
  Tb4 Tb 0.25000 0.19000 0.92169 1.00000
  Tb5 Tb 0.75000 0.34300 0.11710 1.00000
  Tb6 Tb 0.25000 0.65700 0.88290 1.00000
  Tb7 Tb 0.75000 0.75802 0.31185 1.00000
  Tb8 Tb 0.25000 0.24198 0.68815 1.00000
  Tb9 Tb 0.75000 0.10704 0.45800 1.00000
  Tb10 Tb 0.25000 0.89296 0.54200 1.00000
  Tb11 Tb 0.75000 0.77262 0.71610 1.00000
  Tb12 Tb 0.25000 0.22738 0.28390 1.00000
  Nd1 Nd 0.75000 0.42128 0.90193 1.00000
  Nd2 Nd 0.25000 0.57872 0.09807 1.00000
  Nd3 Nd 0.75000 0.63267 0.50497 1.00000
  Nd4 Nd 0.25000 0.36733 0.49503 1.00000
  Nd5 Nd 0.75000 0.07541 0.10217 1.00000
  Nd6 Nd 0.25000 0.92459 0.89783 1.00000
  Tl1 Tl 0.75000 0.03548 0.72724 1.00000
  Tl2 Tl 0.25000 0.96452 0.27276 1.00000
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