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TmNi2Bi2(TeO2)2

Alexandria ALEX

Alex-ID: agm002298161 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TmNi2Bi2(TeO2)2
Alex-ID
agm002298161
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.83
ų
Cell a
3.9289
Å
Cell b
3.9289
Å
Cell c
13.5576
Å
α angle
98.33
°
β angle
98.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNi2Bi2(TeO2)2
Ni
2.00 · 18.2%
Tm
1.00 · 9.1%
Te
2.00 · 18.2%
Bi
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3406
eV/atom
Formation energy
-1.2914
eV/atom
Corrected total energy
-64.1230
eV
Raw total energy
-56.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9628
Total magnetisation
1.9398
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Ni3Te4 Ni3Te2 Bi2TeO2 Bi2O3 Tm2O3

Computed at

2018-10-25 12:03:04

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: agm002298161).

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 agm002298161
data_agm002298161
_cell_length_a     3.92886
_cell_length_b     3.92886
_cell_length_c     13.55756
_cell_angle_alpha  98.33364
_cell_angle_beta   98.33368
_cell_angle_gamma  90.00080
_cell_volume       204.82987
_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
  Ni1 Ni 0.24997 0.75003 0.50000 1.00000
  Ni2 Ni 0.75003 0.24998 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Te1 Te 0.81600 0.81601 0.63205 1.00000
  Te2 Te 0.18399 0.18400 0.36795 1.00000
  Bi1 Bi 0.40722 0.40722 0.81450 1.00000
  Bi2 Bi 0.59278 0.59279 0.18550 1.00000
  O1 O 0.55064 0.05068 0.10121 1.00000
  O2 O 0.94933 0.44936 0.89879 1.00000
  O3 O 0.05067 0.55065 0.10121 1.00000
  O4 O 0.44936 0.94933 0.89879 1.00000
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