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HEAS Data Platform · Materials Science Database

Tm6Te3P2C

Alexandria ALEX

Alex-ID: agm044704170 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Te3P2C
Alex-ID
agm044704170
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.73
ų
Cell a
9.2039
Å
Cell b
9.2039
Å
Cell c
8.3257
Å
α angle
74.13
°
β angle
105.87
°
γ angle
155.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Te3P2C
Tm
6.00 · 50.0%
Te
3.00 · 25.0%
P
2.00 · 16.7%
C
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.2971
eV/atom
Corrected total energy
-71.8630
eV
Raw total energy
-71.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
3.3669
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm2TeP Tm2TeC

Computed at

2025-02-22 23:23:12

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: agm044704170).

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 agm044704170
data_agm044704170
_cell_length_a     9.20386
_cell_length_b     9.20386
_cell_length_c     8.32569
_cell_angle_alpha  74.13344
_cell_angle_beta   105.86656
_cell_angle_gamma  155.13206
_cell_volume       284.72902
_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 0.35742 0.64258 0.90862 1.00000
  Tm2 Tm 0.67379 0.32621 0.56119 1.00000
  Tm3 Tm 0.64258 0.35742 0.09138 1.00000
  Tm4 Tm 0.00401 0.99599 0.20298 1.00000
  Tm5 Tm 0.99599 0.00401 0.79702 1.00000
  Tm6 Tm 0.32621 0.67379 0.43881 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.82831 0.17169 0.16347 1.00000
  Te3 Te 0.17169 0.82831 0.83653 1.00000
  P1 P 0.83533 0.16467 0.66999 1.00000
  P2 P 0.16467 0.83533 0.33001 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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