Navigation

HEAS Data Platform · Materials Science Database

TmNp3(PaAs3)2

Alexandria ALEX

Alex-ID: agm032249532 · Space group: C2/m (#12)

Basic Information

Formula
TmNp3(PaAs3)2
Alex-ID
agm032249532
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.31
ų
Cell a
9.1544
Å
Cell b
9.1544
Å
Cell c
8.1768
Å
α angle
77.38
°
β angle
102.62
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp3(PaAs3)2
Tm
1.00 · 8.3%
Np
3.00 · 25.0%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.9479
eV/atom
Corrected total energy
-101.5630
eV
Raw total energy
-101.5630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
32.0929
Total magnetisation
13.3855
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Np5Pa3As8 Tm5PaAs6

Computed at

2025-01-14 07:48:37

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: agm032249532).

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 agm032249532
data_agm032249532
_cell_length_a     9.15435
_cell_length_b     9.15435
_cell_length_c     8.17680
_cell_angle_alpha  77.38015
_cell_angle_beta   102.61985
_cell_angle_gamma  154.04088
_cell_volume       292.31076
_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 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16694 0.83306 0.33518 1.00000
  Np3 Np 0.83306 0.16694 0.66482 1.00000
  Pa1 Pa 0.16553 0.83447 0.83275 1.00000
  Pa2 Pa 0.83447 0.16553 0.16725 1.00000
  As1 As 0.66508 0.33492 0.58434 1.00000
  As2 As 0.33279 0.66721 0.91620 1.00000
  As3 As 0.33492 0.66508 0.41566 1.00000
  As4 As 0.00029 0.99971 0.25209 1.00000
  As5 As 0.99971 0.00029 0.74791 1.00000
  As6 As 0.66721 0.33279 0.08380 1.00000
Get direct link