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Tm2BeCo6Ge

Alexandria ALEX

Alex-ID: agm004940641 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2BeCo6Ge
Alex-ID
agm004940641
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
143.55
ų
Cell a
5.8773
Å
Cell b
5.8773
Å
Cell c
5.8773
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2BeCo6Ge
Tm
2.00 · 20.0%
Be
1.00 · 10.0%
Co
6.00 · 60.0%
Ge
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3929
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-59.6139
eV
Raw total energy
-59.6139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
4.0774
Total magnetisation
1.9909
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

TmCoGe Tm2Co17 BeCo TmCo3

Computed at

2023-01-10 06:43:46.812228

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: agm004940641).

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 agm004940641
data_agm004940641
_cell_length_a     5.87729
_cell_length_b     5.87729
_cell_length_c     5.87728
_cell_angle_alpha  60.00013
_cell_angle_beta   60.00014
_cell_angle_gamma  90.00039
_cell_volume       143.55408
_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 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.26545 0.73455 1.00000 1.00000
  Co2 Co 0.73454 0.73454 1.00000 1.00000
  Co3 Co 0.26545 0.26545 0.46910 1.00000
  Co4 Co 0.73455 0.26545 0.00000 1.00000
  Co5 Co 0.26546 0.26546 0.00000 1.00000
  Co6 Co 0.73455 0.73455 0.53090 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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