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Tb4Pm2Nd3

Alexandria ALEX

Alex-ID: agm003333491 · Space group: C2/c (#15)

Basic Information

Formula
Tb4Pm2Nd3
Alex-ID
agm003333491
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
602.19
ų
Cell a
6.1810
Å
Cell b
11.4292
Å
Cell c
11.4291
Å
α angle
61.86
°
β angle
62.77
°
γ angle
62.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2Nd3
Tb
8.00 · 44.4%
Pm
4.00 · 22.2%
Nd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-83.0084
eV
Raw total energy
-83.0084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Tb5Nd3 TbPmNd Tb5Nd

Computed at

2022-01-29 22:39:07.009935

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: agm003333491).

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 agm003333491
data_agm003333491
_cell_length_a     6.18099
_cell_length_b     11.42915
_cell_length_c     11.42915
_cell_angle_alpha  61.85826
_cell_angle_beta   62.76776
_cell_angle_gamma  62.76776
_cell_volume       602.18572
_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 0.42252 0.90952 0.18528 1.00000
  Tb2 Tb 0.07748 0.81472 0.09048 1.00000
  Tb3 Tb 0.57748 0.09048 0.81472 1.00000
  Tb4 Tb 0.92252 0.18528 0.90952 1.00000
  Tb5 Tb 0.08333 0.14574 0.42109 1.00000
  Tb6 Tb 0.41667 0.57891 0.85426 1.00000
  Tb7 Tb 0.91667 0.85426 0.57891 1.00000
  Tb8 Tb 0.58333 0.42109 0.14574 1.00000
  Pm1 Pm 0.42199 0.24023 0.51766 1.00000
  Pm2 Pm 0.07801 0.48234 0.75977 1.00000
  Pm3 Pm 0.57801 0.75977 0.48234 1.00000
  Pm4 Pm 0.92199 0.51766 0.24023 1.00000
  Nd1 Nd 0.76079 0.06539 0.26531 1.00000
  Nd2 Nd 0.73921 0.73469 0.93461 1.00000
  Nd3 Nd 0.23921 0.93461 0.73469 1.00000
  Nd4 Nd 0.26079 0.26531 0.06539 1.00000
  Nd5 Nd 0.25000 0.60070 0.39930 1.00000
  Nd6 Nd 0.75000 0.39930 0.60070 1.00000
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