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Tb2MgCoPd

Alexandria ALEX

Alex-ID: agm048008680 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2MgCoPd
Alex-ID
agm048008680
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.43
ų
Cell a
4.0104
Å
Cell b
7.3696
Å
Cell c
7.8926
Å
α angle
66.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MgCoPd
Tb
4.00 · 40.0%
Mg
2.00 · 20.0%
Co
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.4780
eV/atom
Corrected total energy
-51.1317
eV
Raw total energy
-51.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.4340
Total magnetisation
0.8211
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

TbCo TbMgPd

Computed at

2024-11-07 22:29:38.130731

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: agm048008680).

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 agm048008680
data_agm048008680
_cell_length_a     4.01039
_cell_length_b     7.36961
_cell_length_c     7.89259
_cell_angle_alpha  66.81644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.42902
_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 0.36106 0.89208 1.00000
  Tb2 Tb 0.75000 0.94855 0.71453 1.00000
  Tb3 Tb 0.25000 0.63894 0.10792 1.00000
  Tb4 Tb 0.25000 0.05145 0.28547 1.00000
  Mg1 Mg 0.25000 0.33254 0.56840 1.00000
  Mg2 Mg 0.75000 0.66746 0.43160 1.00000
  Co1 Co 0.25000 0.06082 0.92829 1.00000
  Co2 Co 0.75000 0.93918 0.07171 1.00000
  Pd1 Pd 0.25000 0.66917 0.67854 1.00000
  Pd2 Pd 0.75000 0.33083 0.32146 1.00000
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