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Ac3TlHPt

Alexandria ALEX

Alex-ID: agm005038697 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3TlHPt
Alex-ID
agm005038697
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
392.07
ų
Cell a
4.3421
Å
Cell b
9.4099
Å
Cell c
9.8294
Å
α angle
102.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TlHPt
Ac
6.00 · 50.0%
Tl
2.00 · 16.7%
H
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.6414
eV/atom
Corrected total energy
-55.7360
eV
Raw total energy
-55.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
7.9471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Ac4Pt3 Ac2TlH2 Ac5Tl2Pt Ac5Tl4

Computed at

2022-07-05 20:16:50.484457

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: agm005038697).

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 agm005038697
data_agm005038697
_cell_length_a     4.34214
_cell_length_b     9.40991
_cell_length_c     9.82942
_cell_angle_alpha  102.51751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.07500
_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 0.25000 0.81268 0.47052 1.00000
  Ac2 Ac 0.75000 0.88132 0.13815 1.00000
  Ac3 Ac 0.75000 0.43882 0.16598 1.00000
  Ac4 Ac 0.75000 0.18732 0.52948 1.00000
  Ac5 Ac 0.25000 0.56118 0.83402 1.00000
  Ac6 Ac 0.25000 0.11868 0.86185 1.00000
  Tl1 Tl 0.75000 0.82645 0.75001 1.00000
  Tl2 Tl 0.25000 0.17355 0.24999 1.00000
  H1 H 0.25000 0.07635 0.59001 1.00000
  H2 H 0.75000 0.92365 0.40999 1.00000
  Pt1 Pt 0.25000 0.66169 0.15531 1.00000
  Pt2 Pt 0.75000 0.33831 0.84469 1.00000
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