Pm2(GaNi3)3

Alexandria ALEX

Alex-ID: agm026730100 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pm2(GaNi3)3

Alex-ID

agm026730100

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

398.44

Å³

Cell a

7.3322

Cell b

7.3322

Cell c

8.4961

α angle

90.00

β angle

90.00

γ angle

119.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm2(GaNi3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4253

eV/atom

Corrected total energy

-153.2106

Raw total energy

-153.2106

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

17.3240

Total magnetisation

0.0005

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

PmGa2Ni3 Ga9Ni13 PmGaNi4

Computed at

2024-11-08 01:32:49.354435

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: agm026730100).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm026730100
data_agm026730100
_cell_length_a     7.33220
_cell_length_b     7.33220
_cell_length_c     8.49607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.26993
_cell_volume       398.44244
_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 0.67029 0.98088 0.75000 1.00000
  Pm2 Pm 0.32971 0.01912 0.25000 1.00000
  Pm3 Pm 0.98088 0.67029 0.75000 1.00000
  Pm4 Pm 0.01912 0.32971 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.31616 0.68384 0.50000 1.00000
  Ga4 Ga 0.68384 0.31616 0.00000 1.00000
  Ga5 Ga 0.68384 0.31616 0.50000 1.00000
  Ga6 Ga 0.31616 0.68384 0.00000 1.00000
  Ni1 Ni 0.15333 0.15333 0.75000 1.00000
  Ni2 Ni 0.84667 0.84667 0.25000 1.00000
  Ni3 Ni 0.34063 0.34063 0.01442 1.00000
  Ni4 Ni 0.65937 0.65937 0.51442 1.00000
  Ni5 Ni 0.34063 0.34063 0.48558 1.00000
  Ni6 Ni 0.65937 0.65937 0.98558 1.00000
  Ni7 Ni 0.53776 0.35036 0.75000 1.00000
  Ni8 Ni 0.46224 0.64964 0.25000 1.00000
  Ni9 Ni 0.35036 0.53776 0.75000 1.00000
  Ni10 Ni 0.64964 0.46224 0.25000 1.00000
  Ni11 Ni 0.34197 0.01903 0.59010 1.00000
  Ni12 Ni 0.65803 0.98097 0.09010 1.00000
  Ni13 Ni 0.01903 0.34197 0.90990 1.00000
  Ni14 Ni 0.98097 0.65803 0.40990 1.00000
  Ni15 Ni 0.65803 0.98097 0.40990 1.00000
  Ni16 Ni 0.34197 0.01903 0.90990 1.00000
  Ni17 Ni 0.98097 0.65803 0.09010 1.00000
  Ni18 Ni 0.01903 0.34197 0.59010 1.00000

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