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RbNpTe3Pt

Alexandria ALEX

Alex-ID: agm021568698 · Space group: Cmcm (#63)

Basic Information

Formula
RbNpTe3Pt
Alex-ID
agm021568698
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
400.35
ų
Cell a
8.8353
Å
Cell b
8.8353
Å
Cell c
11.1046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpTe3Pt
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
Te
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.6923
eV/atom
Corrected total energy
-67.1502
eV
Raw total energy
-67.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.7259
Total magnetisation
5.6228
μB

Additional Information

Prototype ID

ABCD3_422_spg63

Decomposition

Rb2(NpTe2)3 RbTe3Pt2 NpPt3

Computed at

2024-12-09 14:49:01

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: agm021568698).

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 agm021568698
data_agm021568698
_cell_length_a     8.83527
_cell_length_b     8.83527
_cell_length_c     11.10457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.49376
_cell_volume       400.34764
_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 0.24763 0.75237 0.75000 1.00000
  Rb2 Rb 0.75237 0.24763 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37606 0.62394 0.44154 1.00000
  Te2 Te 0.62394 0.37606 0.55846 1.00000
  Te3 Te 0.62394 0.37606 0.94154 1.00000
  Te4 Te 0.37606 0.62394 0.05846 1.00000
  Te5 Te 0.93061 0.06939 0.75000 1.00000
  Te6 Te 0.06939 0.93061 0.25000 1.00000
  Pt1 Pt 0.52674 0.47326 0.75000 1.00000
  Pt2 Pt 0.47326 0.52674 0.25000 1.00000
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