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HEAS Data Platform · Materials Science Database

Tm2NpNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010897010 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm2NpNi6(B2C)3
Alex-ID
agm010897010
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.72
ų
Cell a
15.9542
Å
Cell b
15.9542
Å
Cell c
15.9542
Å
α angle
167.42
°
β angle
167.42
°
γ angle
17.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2NpNi6(B2C)3
Tm
2.00 · 11.1%
Np
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-132.4307
eV
Raw total energy
-132.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.2607
Total magnetisation
4.0764
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

TmNpNi4(B2C)2 TmNi2B2C

Computed at

2024-03-20 19:45:55

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: agm010897010).

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 agm010897010
data_agm010897010
_cell_length_a     15.95425
_cell_length_b     15.95425
_cell_length_c     15.95425
_cell_angle_alpha  167.41707
_cell_angle_beta   167.41707
_cell_angle_gamma  17.83108
_cell_volume       192.71787
_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 0.83398 0.83398 0.00000 1.00000
  Tm2 Tm 0.16602 0.16602 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41624 0.91624 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08376 0.58376 0.50000 1.00000
  Ni4 Ni 0.91624 0.41624 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58376 0.08376 0.50000 1.00000
  B1 B 0.38022 0.38022 0.00000 1.00000
  B2 B 0.71428 0.71428 0.00000 1.00000
  B3 B 0.04801 0.04801 0.00000 1.00000
  B4 B 0.95199 0.95199 0.00000 1.00000
  B5 B 0.28572 0.28572 0.00000 1.00000
  B6 B 0.61978 0.61978 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33284 0.33284 0.00000 1.00000
  C3 C 0.66716 0.66716 0.00000 1.00000
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