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AcNd2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548837 · Space group: R-3m (#166)

Basic Information

Formula
AcNd2(TlCd)2
Alex-ID
agm004548837
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.62
ų
Cell a
5.1050
Å
Cell b
5.1050
Å
Cell c
9.8709
Å
α angle
75.01
°
β angle
75.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd2(TlCd)2
Ac
1.00 · 14.3%
Nd
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-21.7284
eV
Raw total energy
-21.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1146
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

AcCd2 NdTl

Computed at

2022-06-22 01:41:50.363905

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: agm004548837).

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 agm004548837
data_agm004548837
_cell_length_a     5.10497
_cell_length_b     5.10497
_cell_length_c     9.87094
_cell_angle_alpha  75.01384
_cell_angle_beta   75.01384
_cell_angle_gamma  60.00000
_cell_volume       212.61647
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.13503 0.13503 0.59491 1.00000
  Nd2 Nd 0.86497 0.86497 0.40509 1.00000
  Tl1 Tl 0.73512 0.73512 0.79463 1.00000
  Tl2 Tl 0.26488 0.26488 0.20537 1.00000
  Cd1 Cd 0.57116 0.57116 0.28652 1.00000
  Cd2 Cd 0.42884 0.42884 0.71348 1.00000
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