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CaPm7Nd4

Alexandria ALEX

Alex-ID: agm006058744 · Space group: P-1 (#2)

Basic Information

Formula
CaPm7Nd4
Alex-ID
agm006058744
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.00
ų
Cell a
7.4014
Å
Cell b
6.4093
Å
Cell c
11.7909
Å
α angle
79.58
°
β angle
51.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm7Nd4
Ca
1.00 · 8.3%
Pm
7.00 · 58.3%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-53.9777
eV
Raw total energy
-53.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Pm2Nd Ca Nd

Computed at

2023-08-13 03:50:52.239784

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: agm006058744).

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 agm006058744
data_agm006058744
_cell_length_a     7.40142
_cell_length_b     6.40933
_cell_length_c     11.79090
_cell_angle_alpha  79.58355
_cell_angle_beta   51.03738
_cell_angle_gamma  89.99572
_cell_volume       423.00236
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.74545 0.49963 0.99965 1.00000
  Pm2 Pm 0.25455 0.50037 0.00035 1.00000
  Pm3 Pm 0.08027 0.28134 0.66586 1.00000
  Pm4 Pm 0.91973 0.71866 0.33414 1.00000
  Pm5 Pm 0.34045 0.77310 0.65973 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.65955 0.22690 0.34027 1.00000
  Nd1 Nd 0.41158 0.71826 0.33469 1.00000
  Nd2 Nd 0.58842 0.28174 0.66531 1.00000
  Nd3 Nd 0.82933 0.77883 0.67093 1.00000
  Nd4 Nd 0.17067 0.22117 0.32907 1.00000
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