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Tm8Te3P3N

Alexandria ALEX

Alex-ID: agm004699552 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm8Te3P3N
Alex-ID
agm004699552
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.49
ų
Cell a
7.8843
Å
Cell b
7.8867
Å
Cell c
8.3286
Å
α angle
118.25
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Te3P3N
Tm
8.00 · 53.3%
Te
3.00 · 20.0%
P
3.00 · 20.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-1.3377
eV/atom
Corrected total energy
-89.4450
eV
Raw total energy
-89.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
9.0495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tm2TeP TmN Tm

Computed at

2023-02-12 11:53:41.554342

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: agm004699552).

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 agm004699552
data_agm004699552
_cell_length_a     7.88434
_cell_length_b     7.88666
_cell_length_c     8.32859
_cell_angle_alpha  118.25345
_cell_angle_beta   90.00826
_cell_angle_gamma  120.00977
_cell_volume       375.49119
_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 0.26549 0.53121 0.29674 1.00000
  Tm2 Tm 0.73451 0.46879 0.70326 1.00000
  Tm3 Tm 0.78452 0.56899 0.30808 1.00000
  Tm4 Tm 0.21548 0.43101 0.69192 1.00000
  Tm5 Tm 0.78429 0.02346 0.30821 1.00000
  Tm6 Tm 0.21571 0.97654 0.69179 1.00000
  Tm7 Tm 0.23888 0.02342 0.30828 1.00000
  Tm8 Tm 0.76112 0.97658 0.69172 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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