Nd(ThTl4)3

Alexandria ALEX

Alex-ID: agm045798716 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Nd(ThTl4)3

Alex-ID

agm045798716

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

449.75

Å³

Cell a

4.7943

Cell b

4.7943

Cell c

19.5666

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(ThTl4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1944

eV/atom

Corrected total energy

-58.5455

Raw total energy

-58.5455

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.6426

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

NdThTl6 NdTh4Tl15

Computed at

2024-09-30 15:11:42.122135

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: agm045798716).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm045798716
data_agm045798716
_cell_length_a     4.79434
_cell_length_b     4.79434
_cell_length_c     19.56657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.75097
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.25044 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.74956 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.24917 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.75083 1.00000
  Tl5 Tl 0.50000 0.00000 0.12431 1.00000
  Tl6 Tl 0.50000 0.00000 0.37481 1.00000
  Tl7 Tl 0.50000 0.00000 0.62519 1.00000
  Tl8 Tl 0.50000 0.00000 0.87569 1.00000
  Tl9 Tl 0.00000 0.50000 0.12431 1.00000
  Tl10 Tl 0.00000 0.50000 0.37481 1.00000
  Tl11 Tl 0.00000 0.50000 0.62519 1.00000
  Tl12 Tl 0.00000 0.50000 0.87569 1.00000

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