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PmNd2(SmHo)2

Alexandria ALEX

Alex-ID: agm004556005 · Space group: C2/m (#12)

Basic Information

Formula
PmNd2(SmHo)2
Alex-ID
agm004556005
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.15
ų
Cell a
5.1139
Å
Cell b
6.2539
Å
Cell c
8.1035
Å
α angle
97.38
°
β angle
90.00
°
γ angle
114.13
°

Composition

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

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-32.7737
eV
Raw total energy
-32.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

PmNd3Ho4 PmSm3Ho4 PmNd3Sm4 Pm3SmHo4

Computed at

2022-06-22 08:16:31.902799

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: agm004556005).

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 agm004556005
data_agm004556005
_cell_length_a     5.11392
_cell_length_b     6.25385
_cell_length_c     8.10347
_cell_angle_alpha  97.38324
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13334
_cell_volume       234.15462
_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
  Nd1 Nd 0.57163 0.14326 0.71689 1.00000
  Nd2 Nd 0.42837 0.85674 0.28311 1.00000
  Sm1 Sm 0.14339 0.28679 0.42917 1.00000
  Sm2 Sm 0.85661 0.71321 0.57083 1.00000
  Ho1 Ho 0.71459 0.42917 0.14203 1.00000
  Ho2 Ho 0.28541 0.57083 0.85797 1.00000
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