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HEAS Data Platform · Materials Science Database

Tm2Ni6P7Rh6

Alexandria ALEX

Alex-ID: agm009730082 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Tm2Ni6P7Rh6
Alex-ID
agm009730082
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
287.46
ų
Cell a
9.5065
Å
Cell b
9.5065
Å
Cell c
3.6728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ni6P7Rh6
Tm
2.00 · 9.5%
Ni
6.00 · 28.6%
P
7.00 · 33.3%
Rh
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.8065
eV/atom
Corrected total energy
-142.5600
eV
Raw total energy
-142.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Tm7Ni17P12 Tm6Ni20P13 PRh2

Computed at

2024-04-10 12:54:11.985162

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: agm009730082).

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 agm009730082
data_agm009730082
_cell_length_a     9.50650
_cell_length_b     9.50650
_cell_length_c     3.67283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.45662
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.40032 0.18132 0.50000 1.00000
  Ni2 Ni 0.81868 0.21899 0.50000 1.00000
  Ni3 Ni 0.78101 0.59968 0.50000 1.00000
  Ni4 Ni 0.28630 0.39813 0.50000 1.00000
  Ni5 Ni 0.60187 0.88817 0.50000 1.00000
  Ni6 Ni 0.11183 0.71370 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.54497 0.62404 0.50000 1.00000
  P3 P 0.37596 0.92093 0.50000 1.00000
  P4 P 0.07907 0.45503 0.50000 1.00000
  P5 P 0.25782 0.21107 0.00000 1.00000
  P6 P 0.78893 0.04675 0.00000 1.00000
  P7 P 0.95325 0.74218 0.00000 1.00000
  Rh1 Rh 0.22090 0.94883 0.00000 1.00000
  Rh2 Rh 0.05117 0.27207 0.00000 1.00000
  Rh3 Rh 0.72793 0.77910 0.00000 1.00000
  Rh4 Rh 0.50925 0.44203 0.00000 1.00000
  Rh5 Rh 0.55797 0.06722 0.00000 1.00000
  Rh6 Rh 0.93278 0.49075 0.00000 1.00000
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