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TmFe2C3

Alexandria ALEX

Alex-ID: agm005690044 · Space group: Cmcm (#63)

Basic Information

Formula
TmFe2C3
Alex-ID
agm005690044
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.68
ų
Cell a
4.7689
Å
Cell b
6.5511
Å
Cell c
5.4142
Å
α angle
127.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFe2C3
Tm
2.00 · 16.7%
Fe
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-98.4769
eV
Raw total energy
-98.4769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.3816
Total magnetisation
1.2631
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Tm(FeC)2 C

Computed at

2023-08-07 08:36:38.774293

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: agm005690044).

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 agm005690044
data_agm005690044
_cell_length_a     4.76889
_cell_length_b     6.55110
_cell_length_c     5.41420
_cell_angle_alpha  127.22868
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.67969
_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 0.29074 0.58149 1.00000
  Tm2 Tm 0.25000 0.70926 0.41851 1.00000
  Fe1 Fe 0.50000 0.18990 0.00000 1.00000
  Fe2 Fe 0.50000 0.81010 1.00000 1.00000
  Fe3 Fe 0.00000 0.81010 1.00000 1.00000
  Fe4 Fe 0.00000 0.18990 0.00000 1.00000
  C1 C 0.25000 0.52990 0.84841 1.00000
  C2 C 0.75000 0.47010 0.15159 1.00000
  C3 C 0.75000 0.68149 0.15159 1.00000
  C4 C 0.25000 0.31851 0.84841 1.00000
  C5 C 0.25000 0.08837 0.17673 1.00000
  C6 C 0.75000 0.91163 0.82327 1.00000
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