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Ac7Tl(PbN)2

Alexandria ALEX

Alex-ID: agm004593680 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac7Tl(PbN)2
Alex-ID
agm004593680
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
397.40
ų
Cell a
5.3218
Å
Cell b
5.3218
Å
Cell c
14.5250
Å
α angle
79.47
°
β angle
79.47
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Tl(PbN)2
Ac
7.00 · 58.3%
Tl
1.00 · 8.3%
Pb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.7320
eV/atom
Corrected total energy
-63.2307
eV
Raw total energy
-63.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.5356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Ac5Pb3N Ac3TlN AcN Ac

Computed at

2022-06-26 12:43:54.803176

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: agm004593680).

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 agm004593680
data_agm004593680
_cell_length_a     5.32178
_cell_length_b     5.32178
_cell_length_c     14.52500
_cell_angle_alpha  79.47331
_cell_angle_beta   79.47331
_cell_angle_gamma  89.99034
_cell_volume       397.40322
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.30496 0.30496 0.39021 1.00000
  Ac3 Ac 0.69504 0.69504 0.60979 1.00000
  Ac4 Ac 0.90502 0.40500 0.18953 1.00000
  Ac5 Ac 0.40500 0.90502 0.18953 1.00000
  Ac6 Ac 0.59500 0.09498 0.81047 1.00000
  Ac7 Ac 0.09498 0.59500 0.81047 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82036 0.82036 0.36003 1.00000
  Pb2 Pb 0.17964 0.17964 0.63997 1.00000
  N1 N 0.60167 0.60167 0.79716 1.00000
  N2 N 0.39833 0.39833 0.20284 1.00000
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