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Tm5In2C

Alexandria ALEX

Alex-ID: agm012815565 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tm5In2C
Alex-ID
agm012815565
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
807.59
ų
Cell a
6.7532
Å
Cell b
8.6178
Å
Cell c
13.8767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5In2C
Tm
20.00 · 62.5%
In
8.00 · 25.0%
C
4.00 · 12.5%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-160.1593
eV
Raw total energy
-160.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.7141
Total magnetisation
2.1700
μB

Additional Information

Prototype ID

AB2C5_1187_spg62

Decomposition

Tm2In Tm3InC

Computed at

2025-02-28 12:57:17

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: agm012815565).

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 agm012815565
data_agm012815565
_cell_length_a     6.75318
_cell_length_b     8.61779
_cell_length_c     13.87668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       807.58780
_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 0.75000 0.71614 0.10796 1.00000
  Tm2 Tm 0.25000 0.28386 0.89204 1.00000
  Tm3 Tm 0.25000 0.78386 0.60796 1.00000
  Tm4 Tm 0.75000 0.21614 0.39204 1.00000
  Tm5 Tm 0.99853 0.64549 0.88570 1.00000
  Tm6 Tm 0.00147 0.35451 0.11430 1.00000
  Tm7 Tm 0.00147 0.85451 0.38570 1.00000
  Tm8 Tm 0.49853 0.35451 0.11430 1.00000
  Tm9 Tm 0.99853 0.14549 0.61430 1.00000
  Tm10 Tm 0.50147 0.64549 0.88570 1.00000
  Tm11 Tm 0.50147 0.14549 0.61430 1.00000
  Tm12 Tm 0.49853 0.85451 0.38570 1.00000
  Tm13 Tm 0.00000 0.00000 0.00000 1.00000
  Tm14 Tm 0.00000 0.50000 0.50000 1.00000
  Tm15 Tm 0.50000 0.00000 0.00000 1.00000
  Tm16 Tm 0.50000 0.50000 0.50000 1.00000
  Tm17 Tm 0.75000 0.95722 0.79686 1.00000
  Tm18 Tm 0.25000 0.04278 0.20314 1.00000
  Tm19 Tm 0.25000 0.54278 0.29686 1.00000
  Tm20 Tm 0.75000 0.45722 0.70314 1.00000
  In1 In 0.75000 0.54420 0.30227 1.00000
  In2 In 0.25000 0.45580 0.69773 1.00000
  In3 In 0.25000 0.95580 0.80227 1.00000
  In4 In 0.75000 0.04420 0.19773 1.00000
  In5 In 0.75000 0.81108 0.58513 1.00000
  In6 In 0.25000 0.18892 0.41487 1.00000
  In7 In 0.25000 0.68892 0.08513 1.00000
  In8 In 0.75000 0.31108 0.91487 1.00000
  C1 C 0.75000 0.81700 0.94240 1.00000
  C2 C 0.25000 0.18300 0.05760 1.00000
  C3 C 0.25000 0.68300 0.44240 1.00000
  C4 C 0.75000 0.31700 0.55760 1.00000
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