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TmNp2P3

Alexandria ALEX

Alex-ID: agm017183000 · Space group: C2/m (#12)

Basic Information

Formula
TmNp2P3
Alex-ID
agm017183000
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.51
ų
Cell a
6.8415
Å
Cell b
6.8415
Å
Cell c
6.8430
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp2P3
Tm
2.00 · 16.7%
Np
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.0823
eV/atom
Corrected total energy
-106.1522
eV
Raw total energy
-106.1522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.2621
Total magnetisation
-7.3169
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

TmNp2P3

Computed at

2025-01-24 18:24:11

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: agm017183000).

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 agm017183000
data_agm017183000
_cell_length_a     6.84154
_cell_length_b     6.84154
_cell_length_c     6.84304
_cell_angle_alpha  80.40669
_cell_angle_beta   99.59331
_cell_angle_gamma  59.99582
_cell_volume       261.51307
_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 0.66667 0.66667 0.50000 1.00000
  Tm2 Tm 0.33333 0.33333 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.83301 0.83301 0.00000 1.00000
  Np4 Np 0.16699 0.16699 0.00000 1.00000
  P1 P 0.75087 0.24913 0.75141 1.00000
  P2 P 0.24913 0.75087 0.24859 1.00000
  P3 P 0.08387 0.58334 0.75163 1.00000
  P4 P 0.41666 0.91613 0.75163 1.00000
  P5 P 0.58334 0.08387 0.24837 1.00000
  P6 P 0.91613 0.41666 0.24837 1.00000
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