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Ca2Nd4Th

Alexandria ALEX

Alex-ID: agm006038504 · Space group: Immm (#71)

Basic Information

Formula
Ca2Nd4Th
Alex-ID
agm006038504
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
255.04
ų
Cell a
3.5653
Å
Cell b
5.9967
Å
Cell c
12.4287
Å
α angle
103.97
°
β angle
98.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd4Th
Ca
2.00 · 28.6%
Nd
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-29.5918
eV
Raw total energy
-29.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_966_spg71

Decomposition

Ca Nd Th

Computed at

2023-09-03 07:33:14

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: agm006038504).

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 agm006038504
data_agm006038504
_cell_length_a     3.56531
_cell_length_b     5.99675
_cell_length_c     12.42868
_cell_angle_alpha  103.96677
_cell_angle_beta   98.24643
_cell_angle_gamma  90.00000
_cell_volume       255.04059
_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 0.27990 0.27982 0.55980 1.00000
  Ca2 Ca 0.72010 0.72018 0.44020 1.00000
  Nd1 Nd 0.07654 0.57665 0.15309 1.00000
  Nd2 Nd 0.92346 0.42335 0.84691 1.00000
  Nd3 Nd 0.37144 0.87118 0.74287 1.00000
  Nd4 Nd 0.62856 0.12882 0.25713 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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