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Ac2Pm3In4

Alexandria ALEX

Alex-ID: agm005684774 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Pm3In4
Alex-ID
agm005684774
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
602.37
ų
Cell a
8.3005
Å
Cell b
8.7012
Å
Cell c
8.7422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm3In4
Ac
4.00 · 22.2%
Pm
6.00 · 33.3%
In
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-74.6086
eV
Raw total energy
-74.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pm5In3 PmIn Ac5In3

Computed at

2023-06-27 05:54:09.245692

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: agm005684774).

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 agm005684774
data_agm005684774
_cell_length_a     8.30054
_cell_length_b     8.70124
_cell_length_c     8.74223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.44401
_cell_volume       602.36896
_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 0.56506 0.18723 0.32185 1.00000
  Ac2 Ac 0.93494 0.81277 0.82185 1.00000
  Ac3 Ac 0.43494 0.81277 0.67815 1.00000
  Ac4 Ac 0.06506 0.18723 0.17815 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.75009 0.24383 0.82924 1.00000
  Pm4 Pm 0.74991 0.75617 0.32924 1.00000
  Pm5 Pm 0.24991 0.75617 0.17076 1.00000
  Pm6 Pm 0.25009 0.24383 0.67076 1.00000
  In1 In 0.86356 0.08134 0.53777 1.00000
  In2 In 0.63644 0.91866 0.03777 1.00000
  In3 In 0.13644 0.91866 0.46223 1.00000
  In4 In 0.36356 0.08134 0.96223 1.00000
  In5 In 0.87310 0.49734 0.12373 1.00000
  In6 In 0.62690 0.50266 0.62373 1.00000
  In7 In 0.12690 0.50266 0.87627 1.00000
  In8 In 0.37310 0.49734 0.37627 1.00000
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