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TmNp2As3

Alexandria ALEX

Alex-ID: agm014714601 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TmNp2As3
Alex-ID
agm014714601
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
580.38
ų
Cell a
5.7851
Å
Cell b
8.1731
Å
Cell c
12.2747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp2As3
Tm
4.00 · 16.7%
Np
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.9538
eV/atom
Corrected total energy
-200.0972
eV
Raw total energy
-200.0972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
64.9838
Total magnetisation
30.9505
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

NpAs TmAs

Computed at

2025-04-15 04:44:46

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: agm014714601).

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 agm014714601
data_agm014714601
_cell_length_a     5.78510
_cell_length_b     8.17313
_cell_length_c     12.27466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.37544
_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 0.75000 0.37573 0.08305 1.00000
  Tm2 Tm 0.75000 0.87573 0.41695 1.00000
  Tm3 Tm 0.25000 0.12427 0.58305 1.00000
  Tm4 Tm 0.25000 0.62427 0.91695 1.00000
  Np1 Np 0.75000 0.37531 0.75004 1.00000
  Np2 Np 0.75000 0.87531 0.74996 1.00000
  Np3 Np 0.75000 0.37424 0.41667 1.00000
  Np4 Np 0.75000 0.87424 0.08333 1.00000
  Np5 Np 0.25000 0.12576 0.91667 1.00000
  Np6 Np 0.25000 0.62576 0.58333 1.00000
  Np7 Np 0.25000 0.12469 0.25004 1.00000
  Np8 Np 0.25000 0.62469 0.24996 1.00000
  As1 As 0.75000 0.12482 0.58312 1.00000
  As2 As 0.75000 0.62482 0.91688 1.00000
  As3 As 0.75000 0.12604 0.91706 1.00000
  As4 As 0.75000 0.62604 0.58294 1.00000
  As5 As 0.75000 0.12460 0.25027 1.00000
  As6 As 0.75000 0.62460 0.24973 1.00000
  As7 As 0.25000 0.37540 0.75027 1.00000
  As8 As 0.25000 0.87540 0.74973 1.00000
  As9 As 0.25000 0.37396 0.41706 1.00000
  As10 As 0.25000 0.87396 0.08294 1.00000
  As11 As 0.25000 0.37518 0.08312 1.00000
  As12 As 0.25000 0.87518 0.41688 1.00000
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