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CaPmNi

Alexandria ALEX

Alex-ID: agm003601985 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPmNi
Alex-ID
agm003601985
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.55
ų
Cell a
3.9339
Å
Cell b
6.0469
Å
Cell c
7.9114
Å
α angle
115.72
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmNi
Ca
2.00 · 33.3%
Pm
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-25.8358
eV
Raw total energy
-25.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
6.5153
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_2120_spg11

Decomposition

PmNi Ca

Computed at

2022-03-06 12:09:25.400732

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: agm003601985).

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 agm003601985
data_agm003601985
_cell_length_a     3.93391
_cell_length_b     6.04689
_cell_length_c     7.91139
_cell_angle_alpha  115.72038
_cell_angle_beta   89.97566
_cell_angle_gamma  89.98501
_cell_volume       169.54948
_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 0.75259 0.53095 0.32448 1.00000
  Ca2 Ca 0.25198 0.47669 0.67919 1.00000
  Pm1 Pm 0.75199 0.07203 0.81914 1.00000
  Pm2 Pm 0.25255 0.93527 0.18399 1.00000
  Ni1 Ni 0.75222 0.08806 0.45618 1.00000
  Ni2 Ni 0.25212 0.92015 0.54672 1.00000
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