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PmNd2(HoTh)2

Alexandria ALEX

Alex-ID: agm004557331 · Space group: C2/m (#12)

Basic Information

Formula
PmNd2(HoTh)2
Alex-ID
agm004557331
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.35
ų
Cell a
3.4988
Å
Cell b
8.8485
Å
Cell c
8.8975
Å
α angle
61.28
°
β angle
90.00
°
γ angle
101.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2(HoTh)2
Pm
1.00 · 14.3%
Nd
2.00 · 28.6%
Ho
2.00 · 28.6%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1545
eV/atom
Corrected total energy
-37.2154
eV
Raw total energy
-37.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_197_spg12

Decomposition

Pm2Nd Nd HoTh

Computed at

2022-06-22 08:25:45.363541

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: agm004557331).

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 agm004557331
data_agm004557331
_cell_length_a     3.49884
_cell_length_b     8.84845
_cell_length_c     8.89751
_cell_angle_alpha  61.27953
_cell_angle_beta   90.00000
_cell_angle_gamma  101.40302
_cell_volume       235.35298
_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 0.50000 1.00000
  Nd1 Nd 0.64787 0.29574 0.05383 1.00000
  Nd2 Nd 0.35213 0.70426 0.94617 1.00000
  Ho1 Ho 0.72596 0.45193 0.35252 1.00000
  Ho2 Ho 0.27404 0.54807 0.64748 1.00000
  Th1 Th 0.57038 0.14075 0.77357 1.00000
  Th2 Th 0.42962 0.85925 0.22643 1.00000
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