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AcTb3(NdTe2)4

Alexandria ALEX

Alex-ID: agm004734412 · Space group: R-3m (#166)

Basic Information

Formula
AcTb3(NdTe2)4
Alex-ID
agm004734412
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
510.77
ų
Cell a
8.9486
Å
Cell b
8.9963
Å
Cell c
8.9514
Å
α angle
119.85
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3(NdTe2)4
Ac
1.00 · 6.3%
Tb
3.00 · 18.8%
Nd
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-1.3707
eV/atom
Corrected total energy
-84.1589
eV
Raw total energy
-84.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbNdTe2 AcTe NdTe

Computed at

2023-02-05 19:44:49.896363

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: agm004734412).

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 agm004734412
data_agm004734412
_cell_length_a     8.94858
_cell_length_b     8.99631
_cell_length_c     8.95138
_cell_angle_alpha  119.85282
_cell_angle_beta   119.98966
_cell_angle_gamma  90.00000
_cell_volume       510.76790
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25475 0.74708 0.99233 1.00000
  Te2 Te 0.25475 0.74707 0.50949 1.00000
  Te3 Te 0.25368 0.26103 0.50736 1.00000
  Te4 Te 0.73759 0.74708 0.99233 1.00000
  Te5 Te 0.26241 0.25292 0.00767 1.00000
  Te6 Te 0.74632 0.73897 0.49264 1.00000
  Te7 Te 0.74525 0.25293 0.49051 1.00000
  Te8 Te 0.74525 0.25292 0.00767 1.00000
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