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SrTm2NpO8

Alexandria ALEX

Alex-ID: agm004906384 · Space group: P2/m (#10)

Basic Information

Formula
SrTm2NpO8
Alex-ID
agm004906384
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
158.92
ų
Cell a
3.9648
Å
Cell b
5.2816
Å
Cell c
7.6016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTm2NpO8
Sr
1.00 · 8.3%
Tm
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-3.3802
eV/atom
Corrected total energy
-103.8011
eV
Raw total energy
-98.1828
eV

Electronic Structure

Indirect band gap
0.0128
eV
Direct band gap
0.1268
eV
DOS at Fermi level
0.9239
Total magnetisation
0.9455
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

SrTmNpO6 Sr2NpO5 Tm6NpO12 SrO10

Computed at

2023-01-09 06:31:05.463904

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: agm004906384).

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 agm004906384
data_agm004906384
_cell_length_a     3.96476
_cell_length_b     5.28163
_cell_length_c     7.60159
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99993
_cell_angle_gamma  93.29677
_cell_volume       158.91671
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.76124 1.00000
  Tm2 Tm 0.50000 0.50000 0.23876 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02217 0.75449 0.20886 1.00000
  O2 O 0.53160 0.76788 0.00000 1.00000
  O3 O 0.97783 0.24551 0.20886 1.00000
  O4 O 0.97783 0.24551 0.79114 1.00000
  O5 O 0.46840 0.23212 1.00000 1.00000
  O6 O 0.02217 0.75449 0.79114 1.00000
  O7 O 0.49119 0.70650 0.50000 1.00000
  O8 O 0.50881 0.29350 0.50000 1.00000
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