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Ac4Pm3Tl4

Alexandria ALEX

Alex-ID: agm003379282 · Space group: Immm (#71)

Basic Information

Formula
Ac4Pm3Tl4
Alex-ID
agm003379282
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
389.98
ų
Cell a
3.8414
Å
Cell b
9.9982
Å
Cell c
11.4796
Å
α angle
115.82
°
β angle
99.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pm3Tl4
Ac
4.00 · 36.4%
Pm
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-42.7604
eV
Raw total energy
-42.7604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Ac2Pm3Tl4 Ac

Computed at

2022-02-09 05:41:41.526668

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: agm003379282).

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 agm003379282
data_agm003379282
_cell_length_a     3.84142
_cell_length_b     9.99823
_cell_length_c     11.47959
_cell_angle_alpha  115.81573
_cell_angle_beta   99.63174
_cell_angle_gamma  90.00000
_cell_volume       389.98282
_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 0.33684 0.15843 0.67369 1.00000
  Ac2 Ac 0.66316 0.48474 0.32631 1.00000
  Ac3 Ac 0.66316 0.84157 0.32631 1.00000
  Ac4 Ac 0.33684 0.51526 0.67369 1.00000
  Pm1 Pm 0.09148 0.09148 0.18297 1.00000
  Pm2 Pm 0.90852 0.90852 0.81703 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.27941 0.77941 0.55883 1.00000
  Tl2 Tl 0.72059 0.22059 0.44117 1.00000
  Tl3 Tl 0.50000 0.77923 1.00000 1.00000
  Tl4 Tl 0.50000 0.22077 0.00000 1.00000
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