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Ca8Tl2Pd

Alexandria ALEX

Alex-ID: agm005850331 · Space group: Immm (#71)

Basic Information

Formula
Ca8Tl2Pd
Alex-ID
agm005850331
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.26
ų
Cell a
5.3228
Å
Cell b
8.9902
Å
Cell c
9.0095
Å
α angle
119.93
°
β angle
107.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Tl2Pd
Ca
8.00 · 72.7%
Tl
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-28.5535
eV
Raw total energy
-28.5535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
8.7631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Ca3Pd Ca8Tl3 Ca5Pd2

Computed at

2023-09-25 04:01:14

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: agm005850331).

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 agm005850331
data_agm005850331
_cell_length_a     5.32284
_cell_length_b     8.99020
_cell_length_c     9.00953
_cell_angle_alpha  119.92965
_cell_angle_beta   107.18156
_cell_angle_gamma  90.00000
_cell_volume       351.26426
_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
  Ca1 Ca 0.65570 0.87912 0.31140 1.00000
  Ca2 Ca 0.34430 0.56773 0.68860 1.00000
  Ca3 Ca 0.12883 0.12883 0.25767 1.00000
  Ca4 Ca 0.00000 0.32076 0.00000 1.00000
  Ca5 Ca 0.87117 0.87117 0.74233 1.00000
  Ca6 Ca 0.65570 0.43227 0.31140 1.00000
  Ca7 Ca 0.34430 0.12088 0.68860 1.00000
  Ca8 Ca 1.00000 0.67924 1.00000 1.00000
  Tl1 Tl 0.19495 0.69495 0.38991 1.00000
  Tl2 Tl 0.80505 0.30505 0.61009 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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