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PmNd2(TmSe2)3

Alexandria ALEX

Alex-ID: agm031735546 · Space group: C2/m (#12)

Basic Information

Formula
PmNd2(TmSe2)3
Alex-ID
agm031735546
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.54
ų
Cell a
7.0366
Å
Cell b
7.0366
Å
Cell c
7.3188
Å
α angle
80.79
°
β angle
99.21
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2(TmSe2)3
Pm
1.00 · 8.3%
Nd
2.00 · 16.7%
Tm
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.7566
eV/atom
Corrected total energy
-69.7332
eV
Raw total energy
-69.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
5.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_593_spg12

Decomposition

PmTmSe2 NdTmSe2

Computed at

2025-01-19 06:42:46

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: agm031735546).

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 agm031735546
data_agm031735546
_cell_length_a     7.03658
_cell_length_b     7.03658
_cell_length_c     7.31879
_cell_angle_alpha  80.78599
_cell_angle_beta   99.21401
_cell_angle_gamma  59.78414
_cell_volume       296.54167
_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 0.33323 0.33323 0.50000 1.00000
  Nd2 Nd 0.66677 0.66677 0.50000 1.00000
  Tm1 Tm 0.16758 0.16758 0.00000 1.00000
  Tm2 Tm 0.83242 0.83242 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.42157 0.91011 0.76927 1.00000
  Se2 Se 0.24156 0.75844 0.23004 1.00000
  Se3 Se 0.57843 0.08989 0.23073 1.00000
  Se4 Se 0.08989 0.57843 0.76927 1.00000
  Se5 Se 0.75844 0.24156 0.76996 1.00000
  Se6 Se 0.91011 0.42157 0.23073 1.00000
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