Tm2Fe3(Co3Ge4)3

Alexandria ALEX

Alex-ID: agm009626652 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Tm2Fe3(Co3Ge4)3

Alex-ID

agm009626652

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

352.51

Å³

Cell a

15.6603

Cell b

5.0840

Cell c

5.1147

α angle

59.96

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2Fe3(Co3Ge4)3

2.00 · 7.7%

3.00 · 11.5%

9.00 · 34.6%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0265

eV/atom

Formation energy

-0.3157

eV/atom

Corrected total energy

-162.0609

Raw total energy

-162.0609

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0048

DOS at Fermi level

15.2547

Total magnetisation

2.4401

μB

Additional Information

Prototype ID

A2B3C9D12_5_spg1

Decomposition

Fe2CoGe Tm(CoGe)2 Tm(Co2Ge3)2 Fe3Co3Ge2

Computed at

2024-08-25 00:09:54.565343

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: agm009626652).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009626652
data_agm009626652
_cell_length_a     15.66033
_cell_length_b     5.08403
_cell_length_c     5.11466
_cell_angle_alpha  59.95883
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.51309
_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 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50097 0.50000 0.50000 1.00000
  Fe1 Fe 0.12457 0.00000 0.00000 1.00000
  Fe2 Fe 0.62464 0.00000 0.00000 1.00000
  Fe3 Fe 0.12453 0.50000 0.00000 1.00000
  Co1 Co 0.62553 0.50000 0.00000 1.00000
  Co2 Co 0.12649 0.00000 0.50000 1.00000
  Co3 Co 0.62547 0.00000 0.50000 1.00000
  Co4 Co 0.37510 0.00000 0.00000 1.00000
  Co5 Co 0.87449 0.00000 0.00000 1.00000
  Co6 Co 0.37571 0.50000 0.00000 1.00000
  Co7 Co 0.87293 0.50000 0.00000 1.00000
  Co8 Co 0.37509 0.00000 0.50000 1.00000
  Co9 Co 0.87347 0.00000 0.50000 1.00000
  Ge1 Ge 0.17266 0.50000 0.50000 1.00000
  Ge2 Ge 0.67228 0.50000 0.50000 1.00000
  Ge3 Ge 0.32893 0.50000 0.50000 1.00000
  Ge4 Ge 0.82794 0.50000 0.50000 1.00000
  Ge5 Ge 0.25151 0.16653 0.16784 1.00000
  Ge6 Ge 0.74925 0.16459 0.16659 1.00000
  Ge7 Ge 0.25151 0.83347 0.83216 1.00000
  Ge8 Ge 0.74925 0.83541 0.83341 1.00000
  Ge9 Ge 0.50050 0.16672 0.16739 1.00000
  Ge10 Ge 0.99835 0.16614 0.16958 1.00000
  Ge11 Ge 0.99835 0.83386 0.83042 1.00000
  Ge12 Ge 0.50050 0.83328 0.83261 1.00000

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