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Tm2NpBiAs2

Alexandria ALEX

Alex-ID: agm047404853 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tm2NpBiAs2
Alex-ID
agm047404853
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.32
ų
Cell a
4.1572
Å
Cell b
4.1572
Å
Cell c
10.5115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2NpBiAs2
Tm
2.00 · 33.3%
Np
1.00 · 16.7%
Bi
1.00 · 16.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.9528
eV/atom
Corrected total energy
-40.7803
eV
Raw total energy
-40.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.6694
Total magnetisation
4.0566
μB

Additional Information

Prototype ID

ABC2D2_243_spg164

Decomposition

Np2Bi Bi TmAs

Computed at

2025-04-16 19:25:18

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: agm047404853).

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 agm047404853
data_agm047404853
_cell_length_a     4.15719
_cell_length_b     4.15719
_cell_length_c     10.51145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.32334
_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 0.33333 0.66667 0.18790 1.00000
  Tm2 Tm 0.66667 0.33333 0.81210 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.66067 1.00000
  As2 As 0.66667 0.33333 0.33933 1.00000
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