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Tm4TlN

Alexandria ALEX

Alex-ID: agm003756830 · Space group: C2/c (#15)

Basic Information

Formula
Tm4TlN
Alex-ID
agm003756830
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.29
ų
Cell a
5.5827
Å
Cell b
7.0128
Å
Cell c
8.2140
Å
α angle
105.91
°
β angle
109.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TlN
Tm
8.00 · 66.7%
Tl
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.7030
eV/atom
Corrected total energy
-64.8461
eV
Raw total energy
-64.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
7.8517
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1947_spg15

Decomposition

Tm3TlN Tm

Computed at

2022-04-18 19:17:17.908847

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: agm003756830).

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 agm003756830
data_agm003756830
_cell_length_a     5.58267
_cell_length_b     7.01276
_cell_length_c     8.21401
_cell_angle_alpha  105.91017
_cell_angle_beta   109.87519
_cell_angle_gamma  89.99614
_cell_volume       289.29209
_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 0.41370 0.07712 0.76873 1.00000
  Tm2 Tm 0.64476 0.42288 0.23127 1.00000
  Tm3 Tm 0.58630 0.92288 0.23127 1.00000
  Tm4 Tm 0.35524 0.57712 0.76873 1.00000
  Tm5 Tm 0.82051 0.79702 0.61431 1.00000
  Tm6 Tm 0.20606 0.70298 0.38558 1.00000
  Tm7 Tm 0.17949 0.20298 0.38569 1.00000
  Tm8 Tm 0.79394 0.29702 0.61442 1.00000
  Tl1 Tl 0.97076 0.75003 0.99994 1.00000
  Tl2 Tl 0.02924 0.24997 0.00006 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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