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Pm5CdIn2

Alexandria ALEX

Alex-ID: agm005962879 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm5CdIn2
Alex-ID
agm005962879
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.06
ų
Cell a
5.0806
Å
Cell b
5.0806
Å
Cell c
9.8978
Å
α angle
104.87
°
β angle
104.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5CdIn2
Pm
5.00 · 62.5%
Cd
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-32.2957
eV
Raw total energy
-32.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2896
Total magnetisation
1.4231
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Pm2CdIn Pm3In

Computed at

2023-08-22 00:31:31

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: agm005962879).

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 agm005962879
data_agm005962879
_cell_length_a     5.08058
_cell_length_b     5.08058
_cell_length_c     9.89777
_cell_angle_alpha  104.87154
_cell_angle_beta   104.87154
_cell_angle_gamma  90.00000
_cell_volume       238.06079
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.86725 0.36725 0.73451 1.00000
  Pm3 Pm 0.36725 0.86725 0.73451 1.00000
  Pm4 Pm 0.13275 0.63275 0.26549 1.00000
  Pm5 Pm 0.63275 0.13275 0.26549 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75061 0.75061 0.50122 1.00000
  In2 In 0.24939 0.24939 0.49878 1.00000
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