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TbPm2(Dy2Tm)2

Alexandria ALEX

Alex-ID: agm026263172 · Space group: C2/m (#12)

Basic Information

Formula
TbPm2(Dy2Tm)2
Alex-ID
agm026263172
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.46
ų
Cell a
9.4795
Å
Cell b
9.4795
Å
Cell c
8.8286
Å
α angle
76.52
°
β angle
103.48
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2(Dy2Tm)2
Tb
1.00 · 11.1%
Pm
2.00 · 22.2%
Dy
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-41.5361
eV
Raw total energy
-41.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_421_spg12

Decomposition

TbDy5 Pm3Dy5 Tb2Pm3Dy DyTm5

Computed at

2024-12-23 08:09:09

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: agm026263172).

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 agm026263172
data_agm026263172
_cell_length_a     9.47949
_cell_length_b     9.47949
_cell_length_c     8.82858
_cell_angle_alpha  76.51848
_cell_angle_beta   103.48152
_cell_angle_gamma  158.17874
_cell_volume       286.46272
_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 0.00000 1.00000
  Pm1 Pm 0.66570 0.33430 0.99855 1.00000
  Pm2 Pm 0.33430 0.66570 0.00145 1.00000
  Dy1 Dy 0.25963 0.74037 0.33531 1.00000
  Dy2 Dy 0.74037 0.25963 0.66469 1.00000
  Dy3 Dy 0.40801 0.59199 0.66412 1.00000
  Dy4 Dy 0.59199 0.40801 0.33588 1.00000
  Tm1 Tm 0.07305 0.92695 0.66373 1.00000
  Tm2 Tm 0.92695 0.07305 0.33627 1.00000
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