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Ca2HfP3Rh7

Alexandria ALEX

Alex-ID: agm020015064 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2HfP3Rh7
Alex-ID
agm020015064
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
214.37
ų
Cell a
4.0136
Å
Cell b
4.0136
Å
Cell c
13.6071
Å
α angle
81.51
°
β angle
98.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HfP3Rh7
Ca
2.00 · 15.4%
Hf
1.00 · 7.7%
P
3.00 · 23.1%
Rh
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.9384
eV/atom
Corrected total energy
-93.8465
eV
Raw total energy
-93.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.9241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Ca3P2Rh3 Ca10P19Rh28 CaHfP2Rh5 CaRh2

Computed at

2024-12-20 07:06:41

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: agm020015064).

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 agm020015064
data_agm020015064
_cell_length_a     4.01363
_cell_length_b     4.01363
_cell_length_c     13.60708
_cell_angle_alpha  81.50912
_cell_angle_beta   98.49088
_cell_angle_gamma  89.99577
_cell_volume       214.36681
_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
  Ca1 Ca 0.66270 0.33706 0.32510 1.00000
  Ca2 Ca 0.33706 0.66270 0.67490 1.00000
  Hf1 Hf 0.49975 0.49975 0.00000 1.00000
  P1 P 0.87826 0.12126 0.75672 1.00000
  P2 P 0.12126 0.87826 0.24328 1.00000
  P3 P 0.24915 0.24915 0.50000 1.00000
  Rh1 Rh 0.42493 0.07487 0.85017 1.00000
  Rh2 Rh 0.92541 0.57393 0.85149 1.00000
  Rh3 Rh 0.57393 0.92541 0.14851 1.00000
  Rh4 Rh 0.07487 0.42493 0.14983 1.00000
  Rh5 Rh 0.78737 0.21318 0.57605 1.00000
  Rh6 Rh 0.21318 0.78737 0.42395 1.00000
  Rh7 Rh 0.99974 0.99974 0.00000 1.00000
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