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Tb(PmNi2)2

Alexandria ALEX

Alex-ID: agm013093085 · Space group: Immm (#71)

Basic Information

Formula
Tb(PmNi2)2
Alex-ID
agm013093085
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.22
ų
Cell a
9.3015
Å
Cell b
9.3015
Å
Cell c
9.3015
Å
α angle
155.78
°
β angle
155.03
°
γ angle
35.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmNi2)2
Tb
1.00 · 14.3%
Pm
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3611
eV/atom
Corrected total energy
-39.7970
eV
Raw total energy
-39.7970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

TbNi2 PmNi

Computed at

2025-04-18 20:31:09

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: agm013093085).

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 agm013093085
data_agm013093085
_cell_length_a     9.30152
_cell_length_b     9.30152
_cell_length_c     9.30152
_cell_angle_alpha  155.77569
_cell_angle_beta   155.03281
_cell_angle_gamma  35.06550
_cell_volume       139.21885
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.31853 0.81853 0.50000 1.00000
  Pm2 Pm 0.68147 0.18147 0.50000 1.00000
  Ni1 Ni 0.13820 0.63820 0.50000 1.00000
  Ni2 Ni 0.86180 0.36180 0.50000 1.00000
  Ni3 Ni 0.56487 0.56487 0.00000 1.00000
  Ni4 Ni 0.43513 0.43513 0.00000 1.00000
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