Navigation

HEAS Data Platform · Materials Science Database

Th2Mn15Fe2C3

Alexandria ALEX

Alex-ID: agm009203579 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Th2Mn15Fe2C3
Alex-ID
agm009203579
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.11
ų
Cell a
6.5072
Å
Cell b
6.5072
Å
Cell c
6.5117
Å
α angle
83.70
°
β angle
83.70
°
γ angle
83.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn15Fe2C3
Th
2.00 · 9.1%
Mn
15.00 · 68.2%
Fe
2.00 · 9.1%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-198.4681
eV
Raw total energy
-198.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
23.1031
Total magnetisation
10.7184
μB

Additional Information

Prototype ID

A2B2C3D15_5_spg8

Decomposition

Th2Fe7 ThFe5 Th(MnC)2 Mn

Computed at

2024-04-21 11:03:33.555809

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: agm009203579).

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 agm009203579
data_agm009203579
_cell_length_a     6.50716
_cell_length_b     6.50716
_cell_length_c     6.51169
_cell_angle_alpha  83.70357
_cell_angle_beta   83.70357
_cell_angle_gamma  83.77592
_cell_volume       271.10908
_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
  Th1 Th 0.64911 0.64911 0.64875 1.00000
  Th2 Th 0.34911 0.34911 0.34989 1.00000
  Mn1 Mn 0.00048 0.28058 0.71979 1.00000
  Mn2 Mn 0.28012 0.72113 0.00067 1.00000
  Mn3 Mn 0.72066 0.00123 0.28016 1.00000
  Mn4 Mn 0.72113 0.28012 0.00067 1.00000
  Mn5 Mn 0.28058 0.00048 0.71979 1.00000
  Mn6 Mn 0.00123 0.72066 0.28016 1.00000
  Mn7 Mn 0.49854 0.99978 0.00056 1.00000
  Mn8 Mn 0.00108 0.00108 0.49713 1.00000
  Mn9 Mn 0.99978 0.49854 0.00056 1.00000
  Mn10 Mn 0.90826 0.90826 0.90772 1.00000
  Mn11 Mn 0.09249 0.09249 0.09032 1.00000
  Mn12 Mn 0.33740 0.33740 0.86534 1.00000
  Mn13 Mn 0.66340 0.13453 0.66443 1.00000
  Mn14 Mn 0.13453 0.66340 0.66443 1.00000
  Mn15 Mn 0.66400 0.66400 0.13678 1.00000
  Fe1 Fe 0.33862 0.86131 0.33802 1.00000
  Fe2 Fe 0.86131 0.33862 0.33802 1.00000
  C1 C 0.99953 0.49846 0.49803 1.00000
  C2 C 0.50018 0.50018 0.00076 1.00000
  C3 C 0.49846 0.99953 0.49803 1.00000
Get direct link