Navigation

HEAS Data Platform · Materials Science Database

Pm(Tm3Ni4)2

Alexandria ALEX

Alex-ID: agm071736401 · Space group: P-1 (#2)

Basic Information

Formula
Pm(Tm3Ni4)2
Alex-ID
agm071736401
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.51
ų
Cell a
5.7010
Å
Cell b
6.7219
Å
Cell c
8.0354
Å
α angle
93.41
°
β angle
108.34
°
γ angle
100.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Tm3Ni4)2
Pm
1.00 · 6.7%
Tm
6.00 · 40.0%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-83.2992
eV
Raw total energy
-83.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_151_spg2

Decomposition

TmNi2 TmNi PmNi

Computed at

2024-10-06 22:58:08.200444

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: agm071736401).

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 agm071736401
data_agm071736401
_cell_length_a     5.70102
_cell_length_b     6.72195
_cell_length_c     8.03542
_cell_angle_alpha  93.41412
_cell_angle_beta   108.33911
_cell_angle_gamma  100.17309
_cell_volume       285.50607
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.39380 0.90930 0.67212 1.00000
  Tm2 Tm 0.81932 0.52483 0.12787 1.00000
  Tm3 Tm 0.23414 0.34236 0.48390 1.00000
  Tm4 Tm 0.60620 0.09070 0.32788 1.00000
  Tm5 Tm 0.18068 0.47517 0.87213 1.00000
  Tm6 Tm 0.76586 0.65764 0.51610 1.00000
  Ni1 Ni 0.30793 0.71635 0.28571 1.00000
  Ni2 Ni 0.69207 0.28365 0.71429 1.00000
  Ni3 Ni 0.49292 0.18449 0.95830 1.00000
  Ni4 Ni 0.61574 0.59909 0.80323 1.00000
  Ni5 Ni 0.04337 0.92662 0.35942 1.00000
  Ni6 Ni 0.50708 0.81551 0.04170 1.00000
  Ni7 Ni 0.38426 0.40091 0.19677 1.00000
  Ni8 Ni 0.95663 0.07338 0.64058 1.00000
Get direct link