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TmNp4

Alexandria ALEX

Alex-ID: agm010134337 · Space group: C2/m (#12)

Basic Information

Formula
TmNp4
Alex-ID
agm010134337
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.94
ų
Cell a
9.7769
Å
Cell b
9.7769
Å
Cell c
3.2373
Å
α angle
99.48
°
β angle
99.48
°
γ angle
20.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp4
Tm
1.00 · 20.0%
Np
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
0.2161
eV/atom
Corrected total energy
-55.1542
eV
Raw total energy
-55.1542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_3_spg139

Decomposition

Np Tm

Computed at

2024-03-08 17:25:37.001081

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: agm010134337).

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 agm010134337
data_agm010134337
_cell_length_a     9.77686
_cell_length_b     9.77686
_cell_length_c     3.23735
_cell_angle_alpha  99.47633
_cell_angle_beta   99.47633
_cell_angle_gamma  20.72099
_cell_volume       107.94382
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.19585 0.19585 0.79351 1.00000
  Np2 Np 0.80415 0.80415 0.20649 1.00000
  Np3 Np 0.37095 0.37095 0.93432 1.00000
  Np4 Np 0.62905 0.62905 0.06568 1.00000
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