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Pm2Mg3Ni4

Alexandria ALEX

Alex-ID: agm003335243 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pm2Mg3Ni4
Alex-ID
agm003335243
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
332.28
ų
Cell a
5.6694
Å
Cell b
6.8125
Å
Cell c
9.0582
Å
α angle
90.00
°
β angle
108.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Mg3Ni4
Pm
4.00 · 22.2%
Mg
6.00 · 33.3%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-78.6416
eV
Raw total energy
-78.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

PmMg2Ni Pm2MgNi2 PmMgNi4

Computed at

2022-01-29 21:35:25.509428

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: agm003335243).

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 agm003335243
data_agm003335243
_cell_length_a     5.66939
_cell_length_b     6.81249
_cell_length_c     9.05820
_cell_angle_alpha  90.00000
_cell_angle_beta   108.23663
_cell_angle_gamma  90.00000
_cell_volume       332.27916
_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 0.10282 0.58318 0.20563 1.00000
  Pm2 Pm 0.89718 0.41682 0.79437 1.00000
  Pm3 Pm 0.39718 0.08318 0.79437 1.00000
  Pm4 Pm 0.60282 0.91682 0.20563 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.51238 0.75000 0.52476 1.00000
  Mg4 Mg 0.98762 0.25000 0.47524 1.00000
  Mg5 Mg 0.48762 0.25000 0.47524 1.00000
  Mg6 Mg 0.01238 0.75000 0.52476 1.00000
  Ni1 Ni 0.66823 0.75000 0.83646 1.00000
  Ni2 Ni 0.83177 0.25000 0.16354 1.00000
  Ni3 Ni 0.33177 0.25000 0.16354 1.00000
  Ni4 Ni 0.16823 0.75000 0.83646 1.00000
  Ni5 Ni 0.15442 0.99322 0.30883 1.00000
  Ni6 Ni 0.84558 0.00678 0.69117 1.00000
  Ni7 Ni 0.34558 0.49322 0.69117 1.00000
  Ni8 Ni 0.65442 0.50678 0.30883 1.00000
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