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Ac8TlPd4

Alexandria ALEX

Alex-ID: agm097828551 · Space group: Pm (#6)

Basic Information

Formula
Ac8TlPd4
Alex-ID
agm097828551
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
452.79
ų
Cell a
4.1649
Å
Cell b
10.7868
Å
Cell c
10.3500
Å
α angle
103.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TlPd4
Ac
8.00 · 61.5%
Tl
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.4738
eV/atom
Corrected total energy
-62.1651
eV
Raw total energy
-62.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_212_spg12

Decomposition

Ac7Pd3 Ac5Tl4 AcPd

Computed at

2025-06-18 02:58:00

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: agm097828551).

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 agm097828551
data_agm097828551
_cell_length_a     4.16485
_cell_length_b     10.78679
_cell_length_c     10.35002
_cell_angle_alpha  103.14614
_cell_angle_beta   89.99726
_cell_angle_gamma  90.00185
_cell_volume       452.79296
_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 0.69230 0.25775 0.45784 1.00000
  Ac2 Ac 0.69224 0.07911 0.80792 1.00000
  Ac3 Ac 0.69235 0.57439 0.33633 1.00000
  Ac4 Ac 0.69230 0.70590 0.71927 1.00000
  Ac5 Ac 0.19238 0.27804 0.12106 1.00000
  Ac6 Ac 0.19230 0.41995 0.80429 1.00000
  Ac7 Ac 0.19238 0.72999 0.08177 1.00000
  Ac8 Ac 0.19233 0.89166 0.46863 1.00000
  Tl1 Tl 0.69243 0.00784 0.14145 1.00000
  Pd1 Pd 0.19219 0.90063 0.88104 1.00000
  Pd2 Pd 0.19223 0.15890 0.62352 1.00000
  Pd3 Pd 0.69228 0.49203 0.02745 1.00000
  Pd4 Pd 0.19230 0.50379 0.52943 1.00000
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