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TmNiBO4

Alexandria ALEX

Alex-ID: agm005062003 · Space group: Imma (#74)

Basic Information

Formula
TmNiBO4
Alex-ID
agm005062003
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
137.17
ų
Cell a
5.6805
Å
Cell b
5.7629
Å
Cell c
5.7629
Å
α angle
63.00
°
β angle
60.47
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNiBO4
Tm
2.00 · 14.3%
Ni
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4367
eV/atom
Formation energy
-2.3717
eV/atom
Corrected total energy
-106.7354
eV
Raw total energy
-96.7891
eV

Electronic Structure

Indirect band gap
1.7803
eV
Direct band gap
1.8979
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9921
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

TmBO3 NiO

Computed at

2022-07-15 07:53:54.487312

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: agm005062003).

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 agm005062003
data_agm005062003
_cell_length_a     5.68051
_cell_length_b     5.76292
_cell_length_c     5.76292
_cell_angle_alpha  62.99766
_cell_angle_beta   60.47191
_cell_angle_gamma  60.47191
_cell_volume       137.16587
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.61558 0.63442 0.13442 1.00000
  B2 B 0.38442 0.36558 0.86558 1.00000
  O1 O 0.72755 0.73581 0.80909 1.00000
  O2 O 0.27245 0.69091 0.76419 1.00000
  O3 O 0.72755 0.30909 0.23581 1.00000
  O4 O 0.27245 0.26419 0.19091 1.00000
  O5 O 0.28723 0.74395 0.24395 1.00000
  O6 O 0.72486 0.74395 0.24395 1.00000
  O7 O 0.27514 0.25605 0.75605 1.00000
  O8 O 0.71277 0.25605 0.75605 1.00000
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