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TbMn3(CrGe2)3

Alexandria ALEX

Alex-ID: agm020603863 · Space group: P6mm (#183)

Basic Information

Formula
TbMn3(CrGe2)3
Alex-ID
agm020603863
Elements
4
Sites
13
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
189.03
ų
Cell a
5.1455
Å
Cell b
5.1455
Å
Cell c
8.2442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn3(CrGe2)3
Tb
1.00 · 7.7%
Mn
3.00 · 23.1%
Cr
3.00 · 23.1%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-92.0708
eV
Raw total energy
-92.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8869
Total magnetisation
7.0222
μB

Additional Information

Prototype ID

AB3C3D6_19_spg183

Decomposition

Tb3Ge5 Tb(MnGe)6 Ge Cr3Ge

Computed at

2024-10-03 16:57:55.029527

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: agm020603863).

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 agm020603863
data_agm020603863
_cell_length_a     5.14547
_cell_length_b     5.14547
_cell_length_c     8.24416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.02875
_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
  Tb1 Tb 0.00000 0.00000 0.00163 1.00000
  Mn1 Mn 0.50000 0.00000 0.74941 1.00000
  Mn2 Mn 0.50000 0.50000 0.74941 1.00000
  Mn3 Mn 0.00000 0.50000 0.74941 1.00000
  Cr1 Cr 0.50000 0.00000 0.25001 1.00000
  Cr2 Cr 0.50000 0.50000 0.25001 1.00000
  Cr3 Cr 0.00000 0.50000 0.25001 1.00000
  Ge1 Ge 0.00000 0.00000 0.34790 1.00000
  Ge2 Ge 0.00000 0.00000 0.65530 1.00000
  Ge3 Ge 0.33333 0.66667 0.99690 1.00000
  Ge4 Ge 0.66667 0.33333 0.99690 1.00000
  Ge5 Ge 0.33333 0.66667 0.50152 1.00000
  Ge6 Ge 0.66667 0.33333 0.50152 1.00000
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