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TbPm4Y7

Alexandria ALEX

Alex-ID: agm003665550 · Space group: C2/m (#12)

Basic Information

Formula
TbPm4Y7
Alex-ID
agm003665550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.77
ų
Cell a
5.9172
Å
Cell b
11.7869
Å
Cell c
6.7657
Å
α angle
83.25
°
β angle
64.07
°
γ angle
75.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm4Y7
Tb
1.00 · 8.3%
Pm
4.00 · 33.3%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2816
eV/atom
Formation energy
0.2724
eV/atom
Corrected total energy
-65.6073
eV
Raw total energy
-65.6073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.5112
Total magnetisation
0.3542
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb(PmY3)2 PmY2 Tb5Pm3

Computed at

2022-04-28 05:51:28.516145

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: agm003665550).

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 agm003665550
data_agm003665550
_cell_length_a     5.91723
_cell_length_b     11.78694
_cell_length_c     6.76568
_cell_angle_alpha  83.25125
_cell_angle_beta   64.06843
_cell_angle_gamma  75.46284
_cell_volume       410.76666
_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 0.64129 0.22339 0.49403 1.00000
  Pm2 Pm 0.35871 0.77661 0.50597 1.00000
  Pm3 Pm 0.78155 0.66431 0.77260 1.00000
  Pm4 Pm 0.21845 0.33569 0.22740 1.00000
  Y1 Y 0.78908 0.92301 0.49882 1.00000
  Y2 Y 0.21092 0.07699 0.50118 1.00000
  Y3 Y 0.07069 0.69152 0.16711 1.00000
  Y4 Y 0.92931 0.30848 0.83289 1.00000
  Y5 Y 0.36775 0.49405 0.77045 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63225 0.50595 0.22955 1.00000
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