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Rb2Np2TlO7

Alexandria ALEX

Alex-ID: agm004590744 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Np2TlO7
Alex-ID
agm004590744
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.13
ų
Cell a
4.3366
Å
Cell b
4.3366
Å
Cell c
11.8407
Å
α angle
79.48
°
β angle
79.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np2TlO7
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
Tl
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-2.7858
eV/atom
Corrected total energy
-98.3204
eV
Raw total energy
-93.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2096
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

RbNpTlO4 Rb2NpO4 NpO2

Computed at

2022-06-26 03:03:39.629725

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: agm004590744).

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 agm004590744
data_agm004590744
_cell_length_a     4.33663
_cell_length_b     4.33663
_cell_length_c     11.84072
_cell_angle_alpha  79.47981
_cell_angle_beta   79.47981
_cell_angle_gamma  90.00383
_cell_volume       215.12896
_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 0.81002 0.81002 0.38090 1.00000
  Rb2 Rb 0.18998 0.18998 0.61910 1.00000
  Np1 Np 0.59372 0.59372 0.81192 1.00000
  Np2 Np 0.40628 0.40628 0.18808 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.32101 0.32101 0.35905 1.00000
  O3 O 0.67899 0.67899 0.64095 1.00000
  O4 O 0.90565 0.40565 0.18935 1.00000
  O5 O 0.40565 0.90565 0.18935 1.00000
  O6 O 0.59435 0.09435 0.81065 1.00000
  O7 O 0.09435 0.59435 0.81065 1.00000
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