P2H12Rh(CO)4
Alexandria ALEXAlex-ID: agm005269835 · Space group: C2/c (#15)
Basic Information
Formula
P2H12Rh(CO)4
Alex-ID
agm005269835
Elements
5
Sites
92
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,041.62
ų
Cell a
10.9521
Å
Cell b
10.9521
Å
Cell c
9.6502
Å
α angle
83.20
°
β angle
83.20
°
γ angle
65.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2H12Rh(CO)4
P
8.00 · 8.7%
H
48.00 · 52.2%
Rh
4.00 · 4.3%
C
16.00 · 17.4%
O
16.00 · 17.4%
Energy & Stability
Energy above hull
0.1402
eV/atom
Formation energy
-0.7834
eV/atom
Corrected total energy
-527.1764
eV
Raw total energy
-515.9397
eV
Electronic Structure
Indirect band gap
1.2568
eV
Direct band gap
1.2739
eV
DOS at Fermi level
-0.0223
Total magnetisation
0.0061
μB
Additional Information
Prototype ID
AB2C4D4E12_4_spg15
Decomposition
P2Rh PH5CO3 H4C PRh2 C
Computed at
2023-06-10 09:47:48.860213
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: agm005269835).
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 agm005269835
data_agm005269835
_cell_length_a 10.95207
_cell_length_b 10.95207
_cell_length_c 9.65016
_cell_angle_alpha 83.20086
_cell_angle_beta 83.20086
_cell_angle_gamma 65.35537
_cell_volume 1041.62031
_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
P1 P 0.13725 0.86275 0.25000 1.00000
P2 P 0.86275 0.13725 0.75000 1.00000
P3 P 0.65304 0.34696 0.25000 1.00000
P4 P 0.34696 0.65304 0.75000 1.00000
P5 P 0.04552 0.26296 0.18276 1.00000
P6 P 0.73704 0.95448 0.31724 1.00000
P7 P 0.95448 0.73704 0.81724 1.00000
P8 P 0.26296 0.04552 0.68276 1.00000
H1 H 0.36645 0.81641 0.16742 1.00000
H2 H 0.18359 0.63355 0.33258 1.00000
H3 H 0.63355 0.18359 0.83258 1.00000
H4 H 0.81641 0.36645 0.66742 1.00000
H5 H 0.29804 0.94673 0.28867 1.00000
H6 H 0.05327 0.70196 0.21133 1.00000
H7 H 0.70196 0.05327 0.71133 1.00000
H8 H 0.94673 0.29804 0.78867 1.00000
H9 H 0.34886 0.77521 0.35360 1.00000
H10 H 0.22479 0.65114 0.14640 1.00000
H11 H 0.65114 0.22479 0.64640 1.00000
H12 H 0.77521 0.34886 0.85360 1.00000
H13 H 0.41620 0.38953 0.25604 1.00000
H14 H 0.61047 0.58380 0.24396 1.00000
H15 H 0.58380 0.61047 0.74396 1.00000
H16 H 0.38953 0.41620 0.75604 1.00000
H17 H 0.50103 0.27459 0.39747 1.00000
H18 H 0.72541 0.49897 0.10253 1.00000
H19 H 0.49897 0.72541 0.60253 1.00000
H20 H 0.27459 0.50103 0.89747 1.00000
H21 H 0.45129 0.45195 0.40287 1.00000
H22 H 0.54805 0.54871 0.09713 1.00000
H23 H 0.54871 0.54805 0.59713 1.00000
H24 H 0.45195 0.45129 0.90287 1.00000
H25 H 0.89711 0.46795 0.28163 1.00000
H26 H 0.53205 0.10289 0.21837 1.00000
H27 H 0.10289 0.53205 0.71837 1.00000
H28 H 0.46795 0.89711 0.78163 1.00000
H29 H 0.06883 0.44194 0.28500 1.00000
H30 H 0.55806 0.93117 0.21500 1.00000
H31 H 0.93117 0.55806 0.71500 1.00000
H32 H 0.44194 0.06883 0.78500 1.00000
H33 H 0.98795 0.50342 0.12548 1.00000
H34 H 0.49658 0.01205 0.37452 1.00000
H35 H 0.01205 0.49658 0.87452 1.00000
H36 H 0.50342 0.98795 0.62548 1.00000
H37 H 0.23938 0.11457 0.05208 1.00000
H38 H 0.88543 0.76062 0.44792 1.00000
H39 H 0.76062 0.88543 0.94792 1.00000
H40 H 0.11457 0.23938 0.55208 1.00000
H41 H 0.21561 0.28549 0.01131 1.00000
H42 H 0.71451 0.78439 0.48869 1.00000
H43 H 0.78439 0.71451 0.98869 1.00000
H44 H 0.28549 0.21561 0.51131 1.00000
H45 H 0.28667 0.19951 0.17149 1.00000
H46 H 0.80049 0.71333 0.32851 1.00000
H47 H 0.71333 0.80049 0.82851 1.00000
H48 H 0.19951 0.28667 0.67149 1.00000
Rh1 Rh 0.89887 0.11341 0.37628 1.00000
Rh2 Rh 0.88659 0.10113 0.12372 1.00000
Rh3 Rh 0.10113 0.88659 0.62372 1.00000
Rh4 Rh 0.11341 0.89887 0.87628 1.00000
C1 C 0.30502 0.84833 0.26575 1.00000
C2 C 0.15167 0.69498 0.23425 1.00000
C3 C 0.69498 0.15167 0.73425 1.00000
C4 C 0.84833 0.30502 0.76575 1.00000
C5 C 0.48894 0.36849 0.33431 1.00000
C6 C 0.63151 0.51106 0.16569 1.00000
C7 C 0.51106 0.63151 0.66569 1.00000
C8 C 0.36849 0.48894 0.83431 1.00000
C9 C 0.99510 0.43627 0.22100 1.00000
C10 C 0.56373 0.00490 0.27900 1.00000
C11 C 0.00490 0.56373 0.77900 1.00000
C12 C 0.43627 0.99510 0.72100 1.00000
C13 C 0.21371 0.21054 0.09699 1.00000
C14 C 0.78946 0.78629 0.40301 1.00000
C15 C 0.78629 0.78946 0.90301 1.00000
C16 C 0.21054 0.21371 0.59699 1.00000
O1 O 0.04565 0.91463 0.38484 1.00000
O2 O 0.08537 0.95435 0.11516 1.00000
O3 O 0.95435 0.08537 0.61516 1.00000
O4 O 0.91463 0.04565 0.88484 1.00000
O5 O 0.75352 0.31207 0.36330 1.00000
O6 O 0.68793 0.24648 0.13670 1.00000
O7 O 0.24648 0.68793 0.63670 1.00000
O8 O 0.31207 0.75352 0.86330 1.00000
O9 O 0.05416 0.17677 0.32290 1.00000
O10 O 0.82323 0.94584 0.17710 1.00000
O11 O 0.94584 0.82323 0.67710 1.00000
O12 O 0.17677 0.05416 0.82290 1.00000
O13 O 0.94866 0.26008 0.08063 1.00000
O14 O 0.73992 0.05134 0.41937 1.00000
O15 O 0.05134 0.73992 0.91937 1.00000
O16 O 0.26008 0.94866 0.58063 1.00000
