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CaTb4PmNd2

Alexandria ALEX

Alex-ID: agm004871124 · Space group: Imma (#74)

Basic Information

Formula
CaTb4PmNd2
Alex-ID
agm004871124
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
557.90
ų
Cell a
9.6618
Å
Cell b
9.6618
Å
Cell c
12.0249
Å
α angle
128.49
°
β angle
128.49
°
γ angle
88.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb4PmNd2
Ca
2.00 · 12.5%
Tb
8.00 · 50.0%
Pm
2.00 · 12.5%
Nd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4323
eV/atom
Formation energy
0.4109
eV/atom
Corrected total energy
-63.0787
eV
Raw total energy
-63.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.2661
Total magnetisation
0.0145
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb5Nd Tb5Nd3 TbPmNd Ca

Computed at

2023-02-06 03:16:11.666091

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: agm004871124).

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 agm004871124
data_agm004871124
_cell_length_a     9.66181
_cell_length_b     9.66181
_cell_length_c     12.02488
_cell_angle_alpha  128.48508
_cell_angle_beta   128.48510
_cell_angle_gamma  88.34328
_cell_volume       557.90465
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.99999 0.00000 1.00000 1.00000
  Tb1 Tb 0.25139 0.74822 0.00340 1.00000
  Tb2 Tb 0.75177 0.24861 0.49660 1.00000
  Tb3 Tb 0.24822 0.75138 0.50340 1.00000
  Tb4 Tb 0.74862 0.25178 0.99660 1.00000
  Tb5 Tb 0.74866 0.74815 0.01146 1.00000
  Tb6 Tb 0.75184 0.75134 0.48854 1.00000
  Tb7 Tb 0.24815 0.24867 0.51146 1.00000
  Tb8 Tb 0.25134 0.25185 0.98854 1.00000
  Pm1 Pm 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
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