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Tb6Pm2DyMg

Alexandria ALEX

Alex-ID: agm004981069 · Space group: C2/c (#15)

Basic Information

Formula
Tb6Pm2DyMg
Alex-ID
agm004981069
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
637.30
ų
Cell a
9.6121
Å
Cell b
8.6601
Å
Cell c
8.6601
Å
α angle
116.54
°
β angle
94.62
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm2DyMg
Tb
12.00 · 60.0%
Pm
4.00 · 20.0%
Dy
2.00 · 10.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
0.1152
eV/atom
Corrected total energy
-84.6824
eV
Raw total energy
-84.6824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.5767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

TbPm2Mg3 Tb5Dy Tb5Pm3 Tb2Pm3Dy

Computed at

2022-07-27 01:06:00.753875

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: agm004981069).

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 agm004981069
data_agm004981069
_cell_length_a     9.61210
_cell_length_b     8.66013
_cell_length_c     8.66013
_cell_angle_alpha  116.54360
_cell_angle_beta   94.61808
_cell_angle_gamma  94.61808
_cell_volume       637.29813
_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 0.05302 0.12321 0.75119 1.00000
  Tb2 Tb 0.44698 0.24881 0.87679 1.00000
  Tb3 Tb 0.94698 0.87679 0.24881 1.00000
  Tb4 Tb 0.55302 0.75119 0.12321 1.00000
  Tb5 Tb 0.30979 0.99061 0.42873 1.00000
  Tb6 Tb 0.19021 0.57127 0.00939 1.00000
  Tb7 Tb 0.69021 0.00939 0.57127 1.00000
  Tb8 Tb 0.80979 0.42873 0.99061 1.00000
  Tb9 Tb 0.11482 0.70294 0.49652 1.00000
  Tb10 Tb 0.38518 0.50348 0.29706 1.00000
  Tb11 Tb 0.88518 0.29706 0.50348 1.00000
  Tb12 Tb 0.61482 0.49652 0.70294 1.00000
  Pm1 Pm 0.45079 0.79737 0.69997 1.00000
  Pm2 Pm 0.04921 0.30003 0.20263 1.00000
  Pm3 Pm 0.54921 0.20263 0.30003 1.00000
  Pm4 Pm 0.95079 0.69997 0.79737 1.00000
  Dy1 Dy 0.25000 0.98348 0.01652 1.00000
  Dy2 Dy 0.75000 0.01652 0.98348 1.00000
  Mg1 Mg 0.25000 0.40438 0.59562 1.00000
  Mg2 Mg 0.75000 0.59562 0.40438 1.00000
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