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Ac3Pm2Tl3

Alexandria ALEX

Alex-ID: agm005578136 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac3Pm2Tl3
Alex-ID
agm005578136
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
282.25
ų
Cell a
4.0521
Å
Cell b
5.8014
Å
Cell c
12.5169
Å
α angle
103.40
°
β angle
99.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pm2Tl3
Ac
3.00 · 37.5%
Pm
2.00 · 25.0%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-31.0008
eV
Raw total energy
-31.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.6334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Ac2Pm3Tl4 Ac5Tl3 Ac

Computed at

2023-06-06 02:51:12.120088

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: agm005578136).

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 agm005578136
data_agm005578136
_cell_length_a     4.05213
_cell_length_b     5.80140
_cell_length_c     12.51689
_cell_angle_alpha  103.39970
_cell_angle_beta   99.31524
_cell_angle_gamma  90.00000
_cell_volume       282.24652
_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 0.37504 0.37504 0.75008 1.00000
  Ac2 Ac 0.62496 0.62496 0.24992 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.26602 0.76602 0.53203 1.00000
  Pm2 Pm 0.73398 0.23398 0.46797 1.00000
  Tl1 Tl 0.87513 0.87513 0.75026 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.12487 0.12487 0.24974 1.00000
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