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Tb11Pm9Dy4

Alexandria ALEX

Alex-ID: agm005753752 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb11Pm9Dy4
Alex-ID
agm005753752
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
796.18
ų
Cell a
3.7001
Å
Cell b
15.3155
Å
Cell c
15.3155
Å
α angle
113.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb11Pm9Dy4
Tb
11.00 · 45.8%
Pm
9.00 · 37.5%
Dy
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0540
eV/atom
Corrected total energy
-110.8305
eV
Raw total energy
-110.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
31.8263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb5Dy Tb2Pm3Dy

Computed at

2023-07-11 05:07:23.169657

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: agm005753752).

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 agm005753752
data_agm005753752
_cell_length_a     3.70015
_cell_length_b     15.31548
_cell_length_c     15.31548
_cell_angle_alpha  113.45909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       796.18292
_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 0.59484 0.95569 1.00000
  Tb2 Tb 0.00000 0.40516 0.04431 1.00000
  Tb3 Tb 0.00000 0.95569 0.59484 1.00000
  Tb4 Tb 0.00000 0.04431 0.40516 1.00000
  Tb5 Tb 0.00000 0.63203 0.36797 1.00000
  Tb6 Tb 0.00000 0.36797 0.63203 1.00000
  Tb7 Tb 0.00000 0.83824 0.16176 1.00000
  Tb8 Tb 0.00000 0.16176 0.83824 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.71035 0.71035 1.00000
  Tb11 Tb 0.00000 0.28965 0.28965 1.00000
  Pm1 Pm 0.50000 0.62980 0.16391 1.00000
  Pm2 Pm 0.50000 0.37020 0.83609 1.00000
  Pm3 Pm 0.50000 0.16391 0.62980 1.00000
  Pm4 Pm 0.50000 0.83609 0.37020 1.00000
  Pm5 Pm 0.50000 0.78683 0.93484 1.00000
  Pm6 Pm 0.50000 0.21317 0.06516 1.00000
  Pm7 Pm 0.50000 0.93484 0.78683 1.00000
  Pm8 Pm 0.50000 0.06516 0.21317 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.55579 0.75668 1.00000
  Dy2 Dy 0.50000 0.44421 0.24332 1.00000
  Dy3 Dy 0.50000 0.75668 0.55579 1.00000
  Dy4 Dy 0.50000 0.24332 0.44421 1.00000
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