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Tm6Al2HC

Alexandria ALEX

Alex-ID: agm007193750 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tm6Al2HC
Alex-ID
agm007193750
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
212.15
ų
Cell a
6.6945
Å
Cell b
6.6945
Å
Cell c
6.6945
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Al2HC
Tm
6.00 · 60.0%
Al
2.00 · 20.0%
H
1.00 · 10.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.3796
eV/atom
Corrected total energy
-50.5801
eV
Raw total energy
-50.5801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8816
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Tm2Al Tm3AlC TmH2 Tm

Computed at

2024-03-06 00:58:12.461174

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: agm007193750).

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 agm007193750
data_agm007193750
_cell_length_a     6.69449
_cell_length_b     6.69449
_cell_length_c     6.69449
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       212.14683
_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 0.25428 0.25428 0.74572 1.00000
  Tm2 Tm 0.25428 0.74572 0.74572 1.00000
  Tm3 Tm 0.25428 0.74572 0.25428 1.00000
  Tm4 Tm 0.74572 0.25428 0.74572 1.00000
  Tm5 Tm 0.74572 0.25428 0.25428 1.00000
  Tm6 Tm 0.74572 0.74572 0.25428 1.00000
  Al1 Al 0.25000 0.25000 0.25000 1.00000
  Al2 Al 0.75000 0.75000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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