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Ac4Pr3In4

Alexandria ALEX

Alex-ID: agm003379705 · Space group: Immm (#71)

Basic Information

Formula
Ac4Pr3In4
Alex-ID
agm003379705
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
393.91
ų
Cell a
3.8614
Å
Cell b
10.0248
Å
Cell c
11.5065
Å
α angle
115.82
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr3In4
Ac
4.00 · 36.4%
Pr
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-44.9473
eV
Raw total energy
-44.9473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Pr3In PrIn Ac4PrIn3

Computed at

2022-02-09 03:39:31.062965

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: agm003379705).

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 agm003379705
data_agm003379705
_cell_length_a     3.86144
_cell_length_b     10.02477
_cell_length_c     11.50647
_cell_angle_alpha  115.82439
_cell_angle_beta   99.65959
_cell_angle_gamma  90.00000
_cell_volume       393.90604
_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 0.33576 0.15614 0.67152 1.00000
  Ac2 Ac 0.66424 0.48462 0.32848 1.00000
  Ac3 Ac 0.66424 0.84386 0.32848 1.00000
  Ac4 Ac 0.33576 0.51538 0.67152 1.00000
  Pr1 Pr 0.09195 0.09195 0.18391 1.00000
  Pr2 Pr 0.90805 0.90805 0.81609 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.27760 0.77760 0.55519 1.00000
  In2 In 0.72240 0.22240 0.44481 1.00000
  In3 In 0.50000 0.77956 0.00000 1.00000
  In4 In 0.50000 0.22044 1.00000 1.00000
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