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AcTb2NpO8

Alexandria ALEX

Alex-ID: agm004907142 · Space group: P2/m (#10)

Basic Information

Formula
AcTb2NpO8
Alex-ID
agm004907142
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.40
ų
Cell a
4.0372
Å
Cell b
5.4945
Å
Cell c
7.6182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb2NpO8
Ac
1.00 · 8.3%
Tb
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-3.6181
eV/atom
Corrected total energy
-109.3965
eV
Raw total energy
-103.7782
eV

Electronic Structure

Indirect band gap
0.2461
eV
Direct band gap
0.3051
eV
DOS at Fermi level
1.4982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

Tb6NpO12 AcO2 AcNpO5

Computed at

2023-01-07 13:12:01.253606

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: agm004907142).

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 agm004907142
data_agm004907142
_cell_length_a     4.03715
_cell_length_b     5.49450
_cell_length_c     7.61825
_cell_angle_alpha  90.00038
_cell_angle_beta   89.99671
_cell_angle_gamma  94.80030
_cell_volume       168.39622
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.49999 0.49992 0.74623 1.00000
  Tb2 Tb 0.50001 0.50008 0.25377 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.03436 0.75842 0.20992 1.00000
  O2 O 0.55643 0.77892 0.00002 1.00000
  O3 O 0.96553 0.24136 0.20984 1.00000
  O4 O 0.96564 0.24158 0.79008 1.00000
  O5 O 0.44357 0.22108 0.99998 1.00000
  O6 O 0.03447 0.75864 0.79016 1.00000
  O7 O 0.48508 0.73199 0.50004 1.00000
  O8 O 0.51492 0.26801 0.49996 1.00000
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