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TbEr2NpO8

Alexandria ALEX

Alex-ID: agm004907232 · Space group: P2/m (#10)

Basic Information

Formula
TbEr2NpO8
Alex-ID
agm004907232
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
151.78
ų
Cell a
3.8425
Å
Cell b
5.3444
Å
Cell c
7.4007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2NpO8
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-3.6825
eV/atom
Corrected total energy
-110.5547
eV
Raw total energy
-104.9364
eV

Electronic Structure

Indirect band gap
0.0764
eV
Direct band gap
0.4155
eV
DOS at Fermi level
1.6612
Total magnetisation
-0.0047
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Er6NpO12 TbO2 TbNpO5

Computed at

2023-01-07 13:51:56.904828

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: agm004907232).

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 agm004907232
data_agm004907232
_cell_length_a     3.84251
_cell_length_b     5.34443
_cell_length_c     7.40071
_cell_angle_alpha  90.00013
_cell_angle_beta   89.99999
_cell_angle_gamma  92.98125
_cell_volume       151.77548
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.74114 1.00000
  Er2 Er 0.50000 0.50000 0.25886 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02024 0.76007 0.22342 1.00000
  O2 O 0.53228 0.77168 0.00000 1.00000
  O3 O 0.97976 0.23992 0.22342 1.00000
  O4 O 0.97976 0.23993 0.77658 1.00000
  O5 O 0.46772 0.22832 1.00000 1.00000
  O6 O 0.02024 0.76008 0.77658 1.00000
  O7 O 0.49817 0.74562 0.50000 1.00000
  O8 O 0.50183 0.25438 0.50000 1.00000
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