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Tm2Np3PaP6

Alexandria ALEX

Alex-ID: agm045149506 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Np3PaP6
Alex-ID
agm045149506
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.13
ų
Cell a
6.8629
Å
Cell b
6.8629
Å
Cell c
6.8467
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np3PaP6
Tm
2.00 · 16.7%
Np
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.1874
eV/atom
Corrected total energy
-103.9722
eV
Raw total energy
-103.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
27.9435
Total magnetisation
12.0474
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Np7PaP8 NpPa2P3 Tm5PaP6

Computed at

2025-01-03 08:29:38

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: agm045149506).

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 agm045149506
data_agm045149506
_cell_length_a     6.86295
_cell_length_b     6.86295
_cell_length_c     6.84667
_cell_angle_alpha  80.38514
_cell_angle_beta   99.61486
_cell_angle_gamma  59.96877
_cell_volume       263.13332
_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 0.33328 0.33328 0.50000 1.00000
  Tm2 Tm 0.66672 0.66672 0.50000 1.00000
  Np1 Np 0.16742 0.16742 0.00000 1.00000
  Np2 Np 0.83258 0.83258 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41620 0.91652 0.75044 1.00000
  P2 P 0.24932 0.75068 0.25020 1.00000
  P3 P 0.58380 0.08348 0.24956 1.00000
  P4 P 0.08348 0.58380 0.75044 1.00000
  P5 P 0.75068 0.24932 0.74980 1.00000
  P6 P 0.91652 0.41620 0.24956 1.00000
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