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Ca2Tb6Nd5

Alexandria ALEX

Alex-ID: agm005659491 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca2Tb6Nd5
Alex-ID
agm005659491
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
903.89
ų
Cell a
3.5926
Å
Cell b
12.1554
Å
Cell c
20.6985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb6Nd5
Ca
4.00 · 15.4%
Tb
12.00 · 46.2%
Nd
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-107.8955
eV
Raw total energy
-107.8955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.2810
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb5Nd3 Ca Nd

Computed at

2023-06-19 16:41:15.473871

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: agm005659491).

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 agm005659491
data_agm005659491
_cell_length_a     3.59262
_cell_length_b     12.15536
_cell_length_c     20.69848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       903.89441
_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 0.00000 0.34204 0.28334 1.00000
  Ca2 Ca 0.00000 0.65796 0.71666 1.00000
  Ca3 Ca 0.00000 0.84204 0.21666 1.00000
  Ca4 Ca 0.00000 0.15796 0.78334 1.00000
  Tb1 Tb 0.00000 0.07062 0.36064 1.00000
  Tb2 Tb 0.00000 0.92938 0.63936 1.00000
  Tb3 Tb 0.00000 0.57062 0.13936 1.00000
  Tb4 Tb 0.00000 0.42938 0.86064 1.00000
  Tb5 Tb 0.50000 0.31655 0.11875 1.00000
  Tb6 Tb 0.50000 0.68345 0.88125 1.00000
  Tb7 Tb 0.50000 0.81655 0.38125 1.00000
  Tb8 Tb 0.50000 0.18345 0.61875 1.00000
  Tb9 Tb 0.00000 0.55566 0.42432 1.00000
  Tb10 Tb 0.00000 0.44434 0.57568 1.00000
  Tb11 Tb 0.00000 0.05566 0.07568 1.00000
  Tb12 Tb 0.00000 0.94434 0.92432 1.00000
  Nd1 Nd 0.50000 0.29434 0.44915 1.00000
  Nd2 Nd 0.50000 0.70566 0.55085 1.00000
  Nd3 Nd 0.50000 0.79434 0.05085 1.00000
  Nd4 Nd 0.50000 0.20566 0.94915 1.00000
  Nd5 Nd 0.50000 0.60413 0.28344 1.00000
  Nd6 Nd 0.50000 0.39587 0.71656 1.00000
  Nd7 Nd 0.50000 0.10413 0.21656 1.00000
  Nd8 Nd 0.50000 0.89587 0.78344 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
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