Navigation

HEAS Data Platform · Materials Science Database

Tb2Ni7As4

Alexandria ALEX

Alex-ID: agm024808549 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Tb2Ni7As4
Alex-ID
agm024808549
Elements
3
Sites
26
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
384.44
ų
Cell a
3.8486
Å
Cell b
9.4235
Å
Cell c
10.6004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ni7As4
Tb
4.00 · 15.4%
Ni
14.00 · 53.8%
As
8.00 · 30.8%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.6728
eV/atom
Corrected total energy
-154.1937
eV
Raw total energy
-154.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.2386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_9_spg31

Decomposition

Tb6Ni20As13 Tb(Ni2As)2 Tb7Ni17As12

Computed at

2024-09-14 04:37:42.290713

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: agm024808549).

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 agm024808549
data_agm024808549
_cell_length_a     3.84859
_cell_length_b     9.42346
_cell_length_c     10.60037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.44363
_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
  Tb1 Tb 0.00000 0.44381 0.51757 1.00000
  Tb2 Tb 0.50000 0.55619 0.01757 1.00000
  Tb3 Tb 0.00000 0.05885 0.74391 1.00000
  Tb4 Tb 0.50000 0.94115 0.24391 1.00000
  Ni1 Ni 0.00000 0.77442 0.40491 1.00000
  Ni2 Ni 0.50000 0.22558 0.90491 1.00000
  Ni3 Ni 0.00000 0.76693 0.63973 1.00000
  Ni4 Ni 0.50000 0.23307 0.13973 1.00000
  Ni5 Ni 0.00000 0.81623 0.00005 1.00000
  Ni6 Ni 0.50000 0.18377 0.50005 1.00000
  Ni7 Ni 0.00000 0.44332 0.21542 1.00000
  Ni8 Ni 0.50000 0.55668 0.71542 1.00000
  Ni9 Ni 0.00000 0.39875 0.81266 1.00000
  Ni10 Ni 0.50000 0.60125 0.31266 1.00000
  Ni11 Ni 0.00000 0.18985 0.29981 1.00000
  Ni12 Ni 0.50000 0.81015 0.79981 1.00000
  Ni13 Ni 0.00000 0.07590 0.06271 1.00000
  Ni14 Ni 0.50000 0.92410 0.56271 1.00000
  As1 As 0.00000 0.69368 0.19719 1.00000
  As2 As 0.50000 0.30632 0.69719 1.00000
  As3 As 0.00000 0.02308 0.45893 1.00000
  As4 As 0.50000 0.97692 0.95893 1.00000
  As5 As 0.00000 0.31743 0.02260 1.00000
  As6 As 0.50000 0.68257 0.52260 1.00000
  As7 As 0.00000 0.65265 0.82930 1.00000
  As8 As 0.50000 0.34735 0.32930 1.00000
Get direct link