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Tm2Mn17C3

Alexandria ALEX

Alex-ID: agm005572907 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm2Mn17C3
Alex-ID
agm005572907
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.84
ų
Cell a
6.4259
Å
Cell b
6.4259
Å
Cell c
6.4259
Å
α angle
82.99
°
β angle
82.99
°
γ angle
82.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mn17C3
Tm
2.00 · 9.1%
Mn
17.00 · 77.3%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-194.8084
eV
Raw total energy
-194.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9470
Total magnetisation
8.0022
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

Tm2Mn2C3 Mn

Computed at

2023-06-03 17:32:26.459793

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: agm005572907).

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 agm005572907
data_agm005572907
_cell_length_a     6.42592
_cell_length_b     6.42592
_cell_length_c     6.42592
_cell_angle_alpha  82.99263
_cell_angle_beta   82.99263
_cell_angle_gamma  82.99262
_cell_volume       259.84361
_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 0.34887 0.34887 0.34887 1.00000
  Tm2 Tm 0.65113 0.65113 0.65113 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 1.00000 0.72121 0.27879 1.00000
  Mn5 Mn 0.72121 0.27879 1.00000 1.00000
  Mn6 Mn 0.27879 0.00000 0.72121 1.00000
  Mn7 Mn 0.27879 0.72121 0.00000 1.00000
  Mn8 Mn 0.72121 1.00000 0.27879 1.00000
  Mn9 Mn 0.00000 0.27879 0.72121 1.00000
  Mn10 Mn 0.14062 0.65823 0.65823 1.00000
  Mn11 Mn 0.65823 0.65823 0.14062 1.00000
  Mn12 Mn 0.65823 0.14062 0.65823 1.00000
  Mn13 Mn 0.85938 0.34177 0.34177 1.00000
  Mn14 Mn 0.34177 0.34177 0.85938 1.00000
  Mn15 Mn 0.34177 0.85938 0.34177 1.00000
  Mn16 Mn 0.09604 0.09604 0.09604 1.00000
  Mn17 Mn 0.90396 0.90396 0.90396 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
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