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Nd2TmSe3

Alexandria ALEX

Alex-ID: agm034983993 · Space group: Immm (#71)

Basic Information

Formula
Nd2TmSe3
Alex-ID
agm034983993
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.01
ų
Cell a
7.2762
Å
Cell b
7.2762
Å
Cell c
7.2762
Å
α angle
147.23
°
β angle
132.26
°
γ angle
59.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmSe3
Nd
2.00 · 33.3%
Tm
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.7739
eV/atom
Corrected total energy
-35.1314
eV
Raw total energy
-35.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Nd4TmSe5 NdTmSe2

Computed at

2025-04-15 09:24:51

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: agm034983993).

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 agm034983993
data_agm034983993
_cell_length_a     7.27619
_cell_length_b     7.27619
_cell_length_c     7.27619
_cell_angle_alpha  147.22970
_cell_angle_beta   132.26037
_cell_angle_gamma  59.11290
_cell_volume       153.00636
_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 0.82657 0.32657 0.50000 1.00000
  Nd2 Nd 0.17343 0.67343 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.34606 0.34606 0.00000 1.00000
  Se2 Se 0.65394 0.65394 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
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