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HEAS Data Platform · Materials Science Database

Tb4Pm7Y

Alexandria ALEX

Alex-ID: agm003665546 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pm7Y
Alex-ID
agm003665546
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.91
ų
Cell a
6.0301
Å
Cell b
11.7010
Å
Cell c
6.7656
Å
α angle
83.59
°
β angle
63.54
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm7Y
Tb
4.00 · 33.3%
Pm
7.00 · 58.3%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2634
eV/atom
Formation energy
0.2585
eV/atom
Corrected total energy
-55.1447
eV
Raw total energy
-55.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
18.1662
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2022-05-04 03:48:57.019561

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: agm003665546).

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 agm003665546
data_agm003665546
_cell_length_a     6.03008
_cell_length_b     11.70101
_cell_length_c     6.76558
_cell_angle_alpha  83.59146
_cell_angle_beta   63.53542
_cell_angle_gamma  75.06793
_cell_volume       412.90955
_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 0.64103 0.22342 0.49453 1.00000
  Tb2 Tb 0.35897 0.77658 0.50547 1.00000
  Tb3 Tb 0.75618 0.67949 0.80816 1.00000
  Tb4 Tb 0.24382 0.32051 0.19184 1.00000
  Pm1 Pm 0.78772 0.92094 0.50362 1.00000
  Pm2 Pm 0.21228 0.07906 0.49638 1.00000
  Pm3 Pm 0.06115 0.67822 0.19947 1.00000
  Pm4 Pm 0.93885 0.32178 0.80053 1.00000
  Pm5 Pm 0.36969 0.50093 0.75970 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63031 0.49907 0.24030 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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