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HEAS Data Platform · Materials Science Database

Pm(NiC)2

Alexandria ALEX

Alex-ID: agm005840451 · Space group: Cmcm (#63)

Basic Information

Formula
Pm(NiC)2
Alex-ID
agm005840451
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.11
ų
Cell a
3.7359
Å
Cell b
5.0115
Å
Cell c
7.0285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NiC)2
Pm
2.00 · 20.0%
Ni
4.00 · 40.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-0.0911
eV/atom
Corrected total energy
-70.4437
eV
Raw total energy
-70.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
4.2442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2531_spg63

Decomposition

Pm4Ni13C4 PmNiC2 C

Computed at

2023-08-03 11:43:23.586647

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: agm005840451).

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 agm005840451
data_agm005840451
_cell_length_a     3.73595
_cell_length_b     5.01145
_cell_length_c     7.02851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.88477
_cell_volume       122.10847
_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
  Pm1 Pm 0.07068 0.14136 0.75000 1.00000
  Pm2 Pm 0.92932 0.85864 0.25000 1.00000
  Ni1 Ni 0.34114 0.68228 0.94275 1.00000
  Ni2 Ni 0.65886 0.31772 0.44275 1.00000
  Ni3 Ni 0.65886 0.31772 0.05725 1.00000
  Ni4 Ni 0.34114 0.68228 0.55725 1.00000
  C1 C 0.19626 0.39252 0.34920 1.00000
  C2 C 0.80374 0.60748 0.84920 1.00000
  C3 C 0.19626 0.39252 0.15080 1.00000
  C4 C 0.80374 0.60748 0.65080 1.00000
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