Tm(PRh2)2

Alexandria ALEX

Alex-ID: agm005961737 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Tm(PRh2)2

Alex-ID

agm005961737

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

422.44

Å³

Cell a

4.0840

Cell b

6.2824

Cell c

16.4648

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm(PRh2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0742

eV/atom

Formation energy

-0.8860

eV/atom

Corrected total energy

-203.5968

Raw total energy

-203.5968

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.5981

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2519_spg62

Decomposition

Tm3P4Rh7 Tm2PRh6 PRh2

Computed at

2023-10-19 21:47:51

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: agm005961737).

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 agm005961737
data_agm005961737
_cell_length_a     4.08397
_cell_length_b     6.28238
_cell_length_c     16.46485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.43937
_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 0.75000 0.97055 0.64027 1.00000
  Tm2 Tm 0.25000 0.02945 0.35973 1.00000
  Tm3 Tm 0.25000 0.47055 0.85973 1.00000
  Tm4 Tm 0.75000 0.52945 0.14027 1.00000
  P1 P 0.25000 0.75788 0.53916 1.00000
  P2 P 0.75000 0.24212 0.46084 1.00000
  P3 P 0.75000 0.25788 0.96084 1.00000
  P4 P 0.25000 0.74212 0.03916 1.00000
  P5 P 0.25000 0.90251 0.79101 1.00000
  P6 P 0.75000 0.09749 0.20899 1.00000
  P7 P 0.75000 0.40251 0.70899 1.00000
  P8 P 0.25000 0.59749 0.29101 1.00000
  Rh1 Rh 0.25000 0.21638 0.71696 1.00000
  Rh2 Rh 0.75000 0.78362 0.28304 1.00000
  Rh3 Rh 0.75000 0.71638 0.78304 1.00000
  Rh4 Rh 0.25000 0.28362 0.21696 1.00000
  Rh5 Rh 0.25000 0.63505 0.67157 1.00000
  Rh6 Rh 0.75000 0.36495 0.32843 1.00000
  Rh7 Rh 0.75000 0.13505 0.82843 1.00000
  Rh8 Rh 0.25000 0.86495 0.17157 1.00000
  Rh9 Rh 0.25000 0.14330 0.52744 1.00000
  Rh10 Rh 0.75000 0.85670 0.47256 1.00000
  Rh11 Rh 0.75000 0.64330 0.97256 1.00000
  Rh12 Rh 0.25000 0.35670 0.02744 1.00000
  Rh13 Rh 0.25000 0.52350 0.43142 1.00000
  Rh14 Rh 0.75000 0.47650 0.56858 1.00000
  Rh15 Rh 0.75000 0.02350 0.06858 1.00000
  Rh16 Rh 0.25000 0.97650 0.93142 1.00000

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