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CaNd3Pb2

Alexandria ALEX

Alex-ID: agm003427240 · Space group: C2/m (#12)

Basic Information

Formula
CaNd3Pb2
Alex-ID
agm003427240
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.86
ų
Cell a
4.7442
Å
Cell b
10.7076
Å
Cell c
9.9659
Å
α angle
124.50
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Pb2
Ca
2.00 · 16.7%
Nd
6.00 · 50.0%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.3433
eV/atom
Corrected total energy
-51.5910
eV
Raw total energy
-51.5910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
13.0683
Total magnetisation
-0.0107
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

Nd5Pb3 Ca2Pb Nd

Computed at

2022-02-12 16:57:59.236261

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: agm003427240).

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 agm003427240
data_agm003427240
_cell_length_a     4.74417
_cell_length_b     10.70762
_cell_length_c     9.96592
_cell_angle_alpha  124.50119
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79906
_cell_volume       401.85661
_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 0.88963 0.77925 0.89770 1.00000
  Ca2 Ca 0.11037 0.22075 0.10230 1.00000
  Nd1 Nd 0.30489 0.60977 0.49725 1.00000
  Nd2 Nd 0.94831 0.89661 0.57871 1.00000
  Nd3 Nd 0.64797 0.29594 0.81293 1.00000
  Nd4 Nd 0.35203 0.70406 0.18707 1.00000
  Nd5 Nd 0.05169 0.10339 0.42129 1.00000
  Nd6 Nd 0.69511 0.39023 0.50275 1.00000
  Pb1 Pb 0.49467 0.98934 0.83470 1.00000
  Pb2 Pb 0.50533 0.01066 0.16530 1.00000
  Pb3 Pb 0.75396 0.50792 0.22436 1.00000
  Pb4 Pb 0.24604 0.49208 0.77564 1.00000
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