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MnCdPHO5

Alexandria ALEX

Alex-ID: agm006337245 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MnCdPHO5
Alex-ID
agm006337245
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.53
ų
Cell a
5.3921
Å
Cell b
5.9210
Å
Cell c
7.8125
Å
α angle
90.61
°
β angle
98.49
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdPHO5
Mn
2.00 · 11.1%
Cd
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.1580
eV/atom
Corrected total energy
-125.9117
eV
Raw total energy
-115.5271
eV

Electronic Structure

Indirect band gap
1.8835
eV
Direct band gap
1.9616
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE5_15_spg2

Decomposition

Cd2PHO5 Mn2PHO5

Computed at

2024-02-25 10:14:16

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: agm006337245).

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 agm006337245
data_agm006337245
_cell_length_a     5.39214
_cell_length_b     5.92103
_cell_length_c     7.81255
_cell_angle_alpha  90.60746
_cell_angle_beta   98.48559
_cell_angle_gamma  91.91155
_cell_volume       246.53350
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.63847 0.25097 0.60489 1.00000
  Cd2 Cd 0.36153 0.74903 0.39511 1.00000
  P1 P 0.55294 0.26040 0.21414 1.00000
  P2 P 0.44706 0.73960 0.78586 1.00000
  H1 H 0.12720 0.28661 0.73510 1.00000
  H2 H 0.87280 0.71339 0.26490 1.00000
  O1 O 0.38302 0.52086 0.66847 1.00000
  O2 O 0.61698 0.47914 0.33153 1.00000
  O3 O 0.97879 0.25198 0.79057 1.00000
  O4 O 0.02121 0.74802 0.20943 1.00000
  O5 O 0.27611 0.25679 0.12666 1.00000
  O6 O 0.72389 0.74321 0.87334 1.00000
  O7 O 0.59791 0.05893 0.34292 1.00000
  O8 O 0.40209 0.94107 0.65708 1.00000
  O9 O 0.73462 0.24780 0.07877 1.00000
  O10 O 0.26538 0.75220 0.92123 1.00000
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