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Tm2Np7

Alexandria ALEX

Alex-ID: agm010025528 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np7
Alex-ID
agm010025528
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.92
ų
Cell a
3.4028
Å
Cell b
7.6476
Å
Cell c
7.5471
Å
α angle
80.04
°
β angle
97.03
°
γ angle
92.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np7
Tm
2.00 · 22.2%
Np
7.00 · 77.8%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
0.2333
eV/atom
Corrected total energy
-97.4283
eV
Raw total energy
-97.4283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.8161
Total magnetisation
0.4706
μB

Additional Information

Prototype ID

A2B7_147_spg1

Decomposition

Np Tm

Computed at

2024-04-06 15:01:30

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: agm010025528).

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 agm010025528
data_agm010025528
_cell_length_a     3.40276
_cell_length_b     7.64756
_cell_length_c     7.54708
_cell_angle_alpha  80.03659
_cell_angle_beta   97.03331
_cell_angle_gamma  92.59905
_cell_volume       191.92022
_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 0.71628 0.88962 0.35840 1.00000
  Tm2 Tm 0.28372 0.11038 0.64160 1.00000
  Np1 Np 0.75387 0.29701 0.96230 1.00000
  Np2 Np 0.24613 0.70299 0.03770 1.00000
  Np3 Np 0.91433 0.48967 0.66647 1.00000
  Np4 Np 0.08567 0.51033 0.33353 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Np6 Np 0.55033 0.30801 0.26969 1.00000
  Np7 Np 0.44967 0.69199 0.73031 1.00000
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