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Pm2ThNi2

Alexandria ALEX

Alex-ID: agm014135396 · Space group: Immm (#71)

Basic Information

Formula
Pm2ThNi2
Alex-ID
agm014135396
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.44
ų
Cell a
6.1959
Å
Cell b
6.1959
Å
Cell c
6.1959
Å
α angle
144.12
°
β angle
118.30
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThNi2
Pm
2.00 · 40.0%
Th
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3227
eV/atom
Corrected total energy
-30.1051
eV
Raw total energy
-30.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.9951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Pm2ThNi2

Computed at

2025-03-12 01:56:05

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: agm014135396).

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 agm014135396
data_agm014135396
_cell_length_a     6.19588
_cell_length_b     6.19588
_cell_length_c     6.19588
_cell_angle_alpha  144.11534
_cell_angle_beta   118.30117
_cell_angle_gamma  73.48271
_cell_volume       120.43621
_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 0.30850 0.30850 0.00000 1.00000
  Pm2 Pm 0.69150 0.69150 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.29885 0.00000 0.29885 1.00000
  Ni2 Ni 0.70115 0.00000 0.70115 1.00000
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