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TmNpP2

Alexandria ALEX

Alex-ID: agm026647142 · Space group: C2/m (#12)

Basic Information

Formula
TmNpP2
Alex-ID
agm026647142
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.27
ų
Cell a
8.8297
Å
Cell b
8.8297
Å
Cell c
7.9002
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNpP2
Tm
3.00 · 25.0%
Np
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.2336
eV/atom
Corrected total energy
-99.4996
eV
Raw total energy
-99.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2348
Total magnetisation
11.1003
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

TmNp2P3 TmP

Computed at

2025-01-21 17:54:41

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: agm026647142).

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 agm026647142
data_agm026647142
_cell_length_a     8.82967
_cell_length_b     8.82967
_cell_length_c     7.90020
_cell_angle_alpha  77.05287
_cell_angle_beta   102.94713
_cell_angle_gamma  154.15937
_cell_volume       261.27333
_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 0.83341 0.16659 0.66477 1.00000
  Tm2 Tm 0.16659 0.83341 0.33523 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16692 0.83308 0.83204 1.00000
  Np3 Np 0.83308 0.16692 0.16796 1.00000
  P1 P 0.66667 0.33333 0.58530 1.00000
  P2 P 0.66663 0.33337 0.08228 1.00000
  P3 P 0.33333 0.66667 0.41470 1.00000
  P4 P 0.99947 0.00053 0.24804 1.00000
  P5 P 0.00053 0.99947 0.75196 1.00000
  P6 P 0.33337 0.66663 0.91772 1.00000
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