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Pm2ThIn3

Alexandria ALEX

Alex-ID: agm017884458 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2ThIn3
Alex-ID
agm017884458
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.78
ų
Cell a
7.9362
Å
Cell b
7.9362
Å
Cell c
8.9905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThIn3
Pm
4.00 · 33.3%
Th
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.3968
eV/atom
Corrected total energy
-55.2264
eV
Raw total energy
-55.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.8486
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

Pm3In5 Th3In PmIn

Computed at

2025-04-15 05:55:43

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: agm017884458).

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 agm017884458
data_agm017884458
_cell_length_a     7.93624
_cell_length_b     7.93624
_cell_length_c     8.99055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00012
_cell_volume       340.78303
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.33326 0.66674 0.50000 1.00000
  Pm4 Pm 0.66674 0.33326 0.50000 1.00000
  Th1 Th 0.33176 0.66824 0.00000 1.00000
  Th2 Th 0.66824 0.33176 0.00000 1.00000
  In1 In 0.83443 0.16557 0.74746 1.00000
  In2 In 0.50000 0.50000 0.25158 1.00000
  In3 In 0.16557 0.83443 0.25254 1.00000
  In4 In 0.83443 0.16557 0.25254 1.00000
  In5 In 0.16557 0.83443 0.74746 1.00000
  In6 In 0.50000 0.50000 0.74842 1.00000
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