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TbPr2(NdSe2)3

Alexandria ALEX

Alex-ID: agm027657384 · Space group: C2/m (#12)

Basic Information

Formula
TbPr2(NdSe2)3
Alex-ID
agm027657384
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.92
ų
Cell a
7.3199
Å
Cell b
7.3199
Å
Cell c
7.3099
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2(NdSe2)3
Tb
1.00 · 8.3%
Pr
2.00 · 16.7%
Nd
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8257
eV/atom
Corrected total energy
-71.3695
eV
Raw total energy
-71.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PrNd4Se5 Tb2Pr3Se5 Tb2Nd3Se5

Computed at

2024-12-20 12:24:32

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: agm027657384).

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 agm027657384
data_agm027657384
_cell_length_a     7.31986
_cell_length_b     7.31986
_cell_length_c     7.30995
_cell_angle_alpha  80.41816
_cell_angle_beta   99.58184
_cell_angle_gamma  59.75864
_cell_volume       318.92048
_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 0.50000 1.00000
  Pr1 Pr 0.33292 0.33292 0.50000 1.00000
  Pr2 Pr 0.66708 0.66708 0.50000 1.00000
  Nd1 Nd 0.17232 0.17232 0.00000 1.00000
  Nd2 Nd 0.82768 0.82768 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.40563 0.91807 0.74616 1.00000
  Se2 Se 0.23996 0.76004 0.24920 1.00000
  Se3 Se 0.59437 0.08193 0.25384 1.00000
  Se4 Se 0.08193 0.59437 0.74616 1.00000
  Se5 Se 0.76004 0.23996 0.75080 1.00000
  Se6 Se 0.91807 0.40563 0.25384 1.00000
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