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AcTb5Pm2Nd

Alexandria ALEX

Alex-ID: agm005165889 · Space group: I4/mcm (#140)

Basic Information

Formula
AcTb5Pm2Nd
Alex-ID
agm005165889
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
623.75
ų
Cell a
8.9107
Å
Cell b
8.9107
Å
Cell c
10.0704
Å
α angle
116.26
°
β angle
116.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5Pm2Nd
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.2682
eV/atom
Corrected total energy
-78.2597
eV
Raw total energy
-78.2597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb5Pm3 TbPmNd Ac Tb

Computed at

2023-01-16 13:46:56.860799

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: agm005165889).

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 agm005165889
data_agm005165889
_cell_length_a     8.91071
_cell_length_b     8.91071
_cell_length_c     10.07035
_cell_angle_alpha  116.25857
_cell_angle_beta   116.25857
_cell_angle_gamma  90.00000
_cell_volume       623.74583
_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
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Tb1 Tb 0.92043 0.42043 0.26292 1.00000
  Tb2 Tb 0.65751 0.15751 0.73708 1.00000
  Tb3 Tb 0.07957 0.57957 0.73708 1.00000
  Tb4 Tb 0.15751 0.07957 0.73708 1.00000
  Tb5 Tb 0.57957 0.65751 0.73708 1.00000
  Tb6 Tb 0.84249 0.92043 0.26292 1.00000
  Tb7 Tb 0.42043 0.34249 0.26292 1.00000
  Tb8 Tb 0.34249 0.84249 0.26292 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.11454 0.38546 0.00000 1.00000
  Pm2 Pm 0.61454 0.11454 0.00000 1.00000
  Pm3 Pm 0.38546 0.88546 1.00000 1.00000
  Pm4 Pm 0.88546 0.61454 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
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