Navigation

HEAS Data Platform · Materials Science Database

Ca4Tb4Nd3

Alexandria ALEX

Alex-ID: agm009246747 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca4Tb4Nd3
Alex-ID
agm009246747
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
388.94
ų
Cell a
18.5940
Å
Cell b
18.5940
Å
Cell c
3.5762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tb4Nd3
Ca
4.00 · 36.4%
Tb
4.00 · 36.4%
Nd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.1105
eV/atom
Corrected total energy
-39.6393
eV
Raw total energy
-39.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.2069
Total magnetisation
1.1149
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Tb5Nd3 Ca Nd

Computed at

2024-06-24 11:43:03.932759

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: agm009246747).

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 agm009246747
data_agm009246747
_cell_length_a     18.59400
_cell_length_b     18.59400
_cell_length_c     3.57616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.66487
_cell_volume       388.94269
_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 0.95369 0.04631 0.50000 1.00000
  Ca2 Ca 0.04631 0.95369 0.50000 1.00000
  Ca3 Ca 0.68928 0.31072 0.00000 1.00000
  Ca4 Ca 0.31072 0.68928 0.00000 1.00000
  Tb1 Tb 0.40213 0.59787 0.50000 1.00000
  Tb2 Tb 0.22099 0.77901 0.50000 1.00000
  Tb3 Tb 0.77901 0.22099 0.50000 1.00000
  Tb4 Tb 0.59787 0.40213 0.50000 1.00000
  Nd1 Nd 0.86636 0.13364 0.00000 1.00000
  Nd2 Nd 0.13364 0.86636 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
Get direct link