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TbCePm2Y5

Alexandria ALEX

Alex-ID: agm005176232 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TbCePm2Y5
Alex-ID
agm005176232
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.85
ų
Cell a
8.6395
Å
Cell b
8.6395
Å
Cell c
9.9356
Å
α angle
115.77
°
β angle
115.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCePm2Y5
Tb
2.00 · 11.1%
Ce
2.00 · 11.1%
Pm
4.00 · 22.2%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
0.2590
eV/atom
Corrected total energy
-100.1029
eV
Raw total energy
-100.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8064
Total magnetisation
2.0265
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb(PmY3)2 Tb5Pm3 Ce PmY2

Computed at

2023-01-19 16:32:37.149681

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: agm005176232).

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 agm005176232
data_agm005176232
_cell_length_a     8.63949
_cell_length_b     8.63949
_cell_length_c     9.93559
_cell_angle_alpha  115.77096
_cell_angle_beta   115.77096
_cell_angle_gamma  90.00000
_cell_volume       584.85034
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.11994 0.38006 0.00000 1.00000
  Pm2 Pm 0.61994 0.11994 0.00000 1.00000
  Pm3 Pm 0.38006 0.88006 1.00000 1.00000
  Pm4 Pm 0.88006 0.61994 0.00000 1.00000
  Y1 Y 0.93726 0.43726 0.27944 1.00000
  Y2 Y 0.65782 0.15782 0.72055 1.00000
  Y3 Y 0.06274 0.56274 0.72055 1.00000
  Y4 Y 0.15782 0.06274 0.72055 1.00000
  Y5 Y 0.56274 0.65782 0.72055 1.00000
  Y6 Y 0.84218 0.93726 0.27944 1.00000
  Y7 Y 0.43726 0.34218 0.27944 1.00000
  Y8 Y 0.34218 0.84218 0.27944 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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