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TbMgGe2

Alexandria ALEX

Alex-ID: agm005693481 · Space group: Pnma (#62)

Basic Information

Formula
TbMgGe2
Alex-ID
agm005693481
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
342.09
ų
Cell a
3.8789
Å
Cell b
8.0494
Å
Cell c
10.9563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMgGe2
Tb
4.00 · 25.0%
Mg
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.4862
eV/atom
Corrected total energy
-69.6258
eV
Raw total energy
-69.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
5.9624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

Tb3Ge5 Tb2MgGe2 Mg2Ge

Computed at

2023-07-12 06:27:15.459937

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: agm005693481).

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 agm005693481
data_agm005693481
_cell_length_a     3.87893
_cell_length_b     8.04940
_cell_length_c     10.95634
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.08993
_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 0.75000 0.87902 0.14813 1.00000
  Tb2 Tb 0.25000 0.12098 0.85187 1.00000
  Tb3 Tb 0.75000 0.37902 0.35187 1.00000
  Tb4 Tb 0.25000 0.62098 0.64813 1.00000
  Mg1 Mg 0.25000 0.48640 0.10408 1.00000
  Mg2 Mg 0.25000 0.98640 0.39592 1.00000
  Mg3 Mg 0.75000 0.51360 0.89592 1.00000
  Mg4 Mg 0.75000 0.01360 0.60408 1.00000
  Ge1 Ge 0.75000 0.83377 0.80431 1.00000
  Ge2 Ge 0.25000 0.16623 0.19569 1.00000
  Ge3 Ge 0.75000 0.33377 0.69569 1.00000
  Ge4 Ge 0.25000 0.66623 0.30431 1.00000
  Ge5 Ge 0.75000 0.74252 0.45353 1.00000
  Ge6 Ge 0.25000 0.75748 0.95353 1.00000
  Ge7 Ge 0.75000 0.24252 0.04647 1.00000
  Ge8 Ge 0.25000 0.25748 0.54647 1.00000
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