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Tb2Pm4Cd

Alexandria ALEX

Alex-ID: agm005963217 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Pm4Cd
Alex-ID
agm005963217
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.22
ų
Cell a
3.6087
Å
Cell b
3.5853
Å
Cell c
17.5772
Å
α angle
90.00
°
β angle
95.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm4Cd
Cd
1.00 · 14.3%
Tb
2.00 · 28.6%
Pm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.0115
eV/atom
Corrected total energy
-29.2714
eV
Raw total energy
-29.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.9051
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

TbPmCd Tb5Pm3 Pm

Computed at

2023-09-06 14:50:45

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: agm005963217).

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 agm005963217
data_agm005963217
_cell_length_a     3.60870
_cell_length_b     3.58527
_cell_length_c     17.57719
_cell_angle_alpha  90.00000
_cell_angle_beta   95.89195
_cell_angle_gamma  90.00000
_cell_volume       226.21518
_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
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.79280 0.50000 0.58560 1.00000
  Tb2 Tb 0.20720 0.50000 0.41440 1.00000
  Pm1 Pm 0.93845 0.50000 0.87689 1.00000
  Pm2 Pm 0.63671 0.00000 0.27342 1.00000
  Pm3 Pm 0.06155 0.50000 0.12311 1.00000
  Pm4 Pm 0.36329 0.00000 0.72658 1.00000
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