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Nd5TmSe6

Alexandria ALEX

Alex-ID: agm033986545 · Space group: C2/m (#12)

Basic Information

Formula
Nd5TmSe6
Alex-ID
agm033986545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.83
ų
Cell a
9.3790
Å
Cell b
9.3790
Å
Cell c
8.4394
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5TmSe6
Nd
5.00 · 41.7%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.8057
eV/atom
Corrected total energy
-70.9460
eV
Raw total energy
-70.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
6.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd4TmSe5 NdSe

Computed at

2024-12-23 14:38:05

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: agm033986545).

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 agm033986545
data_agm033986545
_cell_length_a     9.37897
_cell_length_b     9.37897
_cell_length_c     8.43942
_cell_angle_alpha  77.07334
_cell_angle_beta   102.92666
_cell_angle_gamma  154.25786
_cell_volume       313.82589
_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
  Nd1 Nd 0.83095 0.16905 0.16336 1.00000
  Nd2 Nd 0.16905 0.83095 0.83664 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.82841 0.17159 0.66573 1.00000
  Nd5 Nd 0.17159 0.82841 0.33427 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.34069 0.65931 0.42027 1.00000
  Se2 Se 0.66544 0.33456 0.08319 1.00000
  Se3 Se 0.65931 0.34069 0.57973 1.00000
  Se4 Se 0.99864 0.00136 0.73525 1.00000
  Se5 Se 0.00136 0.99864 0.26475 1.00000
  Se6 Se 0.33456 0.66544 0.91681 1.00000
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