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Rb2Tm2NpSe6

Alexandria ALEX

Alex-ID: agm004584271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Tm2NpSe6
Alex-ID
agm004584271
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.35
ų
Cell a
7.1733
Å
Cell b
7.1733
Å
Cell c
8.5510
Å
α angle
98.14
°
β angle
98.14
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tm2NpSe6
Rb
2.00 · 18.2%
Tm
2.00 · 18.2%
Np
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5593
eV/atom
Corrected total energy
-61.9151
eV
Raw total energy
-61.9151
eV

Electronic Structure

Indirect band gap
0.2301
eV
Direct band gap
0.2488
eV
DOS at Fermi level
4.5808
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Tm2NpSe6

Computed at

2022-06-24 22:32:03.934995

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: agm004584271).

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 agm004584271
data_agm004584271
_cell_length_a     7.17333
_cell_length_b     7.17333
_cell_length_c     8.55103
_cell_angle_alpha  98.14210
_cell_angle_beta   98.14210
_cell_angle_gamma  120.02396
_cell_volume       365.35182
_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
  Rb1 Rb 0.83232 0.16768 0.00000 1.00000
  Rb2 Rb 0.16768 0.83232 0.00000 1.00000
  Tm1 Tm 0.33320 0.66680 0.50000 1.00000
  Tm2 Tm 0.66680 0.33320 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73160 0.73160 0.68959 1.00000
  Se2 Se 0.06386 0.39635 0.68996 1.00000
  Se3 Se 0.26840 0.26840 0.31041 1.00000
  Se4 Se 0.39635 0.06386 0.68996 1.00000
  Se5 Se 0.93614 0.60365 0.31004 1.00000
  Se6 Se 0.60365 0.93614 0.31004 1.00000
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