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Tm3B2Pt2N3

Alexandria ALEX

Alex-ID: agm002199545 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm3B2Pt2N3
Alex-ID
agm002199545
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.82
ų
Cell a
3.6675
Å
Cell b
3.6675
Å
Cell c
10.2817
Å
α angle
100.28
°
β angle
100.28
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3B2Pt2N3
B
2.00 · 20.0%
Tm
3.00 · 30.0%
Pt
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-1.3521
eV/atom
Corrected total energy
-76.3234
eV
Raw total energy
-76.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.2869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

TmPt BN TmN

Computed at

2023-03-24 07:30:53.010047

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: agm002199545).

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 agm002199545
data_agm002199545
_cell_length_a     3.66751
_cell_length_b     3.66751
_cell_length_c     10.28175
_cell_angle_alpha  100.28234
_cell_angle_beta   100.28234
_cell_angle_gamma  90.01707
_cell_volume       133.81600
_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
  B1 B 0.81535 0.81535 0.63048 1.00000
  B2 B 0.18465 0.18465 0.36952 1.00000
  Tm1 Tm 0.61779 0.61779 0.23632 1.00000
  Tm2 Tm 0.38221 0.38221 0.76368 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.24997 0.75003 0.50000 1.00000
  Pt2 Pt 0.75003 0.24997 0.50000 1.00000
  N1 N 0.88795 0.88795 0.77552 1.00000
  N2 N 0.50000 0.50000 1.00000 1.00000
  N3 N 0.11205 0.11205 0.22448 1.00000
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