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Tb2MgZnCo

Alexandria ALEX

Alex-ID: agm045715098 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2MgZnCo
Alex-ID
agm045715098
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.20
ų
Cell a
7.7005
Å
Cell b
3.8852
Å
Cell c
7.9269
Å
α angle
90.00
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MgZnCo
Tb
4.00 · 40.0%
Mg
2.00 · 20.0%
Zn
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-40.7850
eV
Raw total energy
-40.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1069
Total magnetisation
0.4093
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

TbMgZn Tb4Mg3Co2 Tb2ZnCo2 Tb4MgCo

Computed at

2024-12-19 07:30:24

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: agm045715098).

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 agm045715098
data_agm045715098
_cell_length_a     7.70053
_cell_length_b     3.88518
_cell_length_c     7.92693
_cell_angle_alpha  90.00000
_cell_angle_beta   110.45906
_cell_angle_gamma  90.00000
_cell_volume       222.19839
_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 0.66003 0.25000 0.90697 1.00000
  Tb2 Tb 0.03751 0.25000 0.71169 1.00000
  Tb3 Tb 0.33997 0.75000 0.09303 1.00000
  Tb4 Tb 0.96249 0.75000 0.28831 1.00000
  Mg1 Mg 0.66822 0.75000 0.57007 1.00000
  Mg2 Mg 0.33178 0.25000 0.42993 1.00000
  Zn1 Zn 0.33590 0.75000 0.68914 1.00000
  Zn2 Zn 0.66410 0.25000 0.31086 1.00000
  Co1 Co 0.93309 0.75000 0.92071 1.00000
  Co2 Co 0.06691 0.25000 0.07929 1.00000
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