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AcPm3(ThBi3)2

Alexandria ALEX

Alex-ID: agm044734064 · Space group: C2/m (#12)

Basic Information

Formula
AcPm3(ThBi3)2
Alex-ID
agm044734064
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.76
ų
Cell a
8.0424
Å
Cell b
8.0424
Å
Cell c
7.9970
Å
α angle
80.36
°
β angle
99.64
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm3(ThBi3)2
Ac
1.00 · 8.3%
Pm
3.00 · 25.0%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.8306
eV/atom
Corrected total energy
-66.4576
eV
Raw total energy
-66.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.5771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

PmTh3Bi4 Ac5ThBi6 Pm3ThBi4

Computed at

2025-01-19 02:18:51

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: agm044734064).

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 agm044734064
data_agm044734064
_cell_length_a     8.04236
_cell_length_b     8.04236
_cell_length_c     7.99704
_cell_angle_alpha  80.35501
_cell_angle_beta   99.64499
_cell_angle_gamma  59.94226
_cell_volume       421.75752
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.16238 0.16238 0.00000 1.00000
  Pm2 Pm 0.83762 0.83762 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33194 0.33194 0.50000 1.00000
  Th2 Th 0.66806 0.66806 0.50000 1.00000
  Bi1 Bi 0.42870 0.91365 0.75697 1.00000
  Bi2 Bi 0.25924 0.74076 0.24707 1.00000
  Bi3 Bi 0.57130 0.08635 0.24303 1.00000
  Bi4 Bi 0.08635 0.57130 0.75697 1.00000
  Bi5 Bi 0.74076 0.25924 0.75293 1.00000
  Bi6 Bi 0.91365 0.42870 0.24303 1.00000
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