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MnCdFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011023932 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnCdFe(P2O7)2
Alex-ID
agm011023932
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.49
ų
Cell a
4.9701
Å
Cell b
7.1143
Å
Cell c
8.3378
Å
α angle
88.22
°
β angle
86.98
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdFe(P2O7)2
Mn
1.00 · 4.8%
Cd
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.4290
eV/atom
Corrected total energy
-160.6193
eV
Raw total energy
-146.3733
eV

Electronic Structure

Indirect band gap
1.4597
eV
Direct band gap
1.4973
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.9937
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Mn2Cd(P2O7)2 Cd3Fe4(PO4)6 Fe(PO3)3

Computed at

2025-04-01 03:04:18

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: agm011023932).

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 agm011023932
data_agm011023932
_cell_length_a     4.97014
_cell_length_b     7.11430
_cell_length_c     8.33780
_cell_angle_alpha  88.21797
_cell_angle_beta   86.98340
_cell_angle_gamma  71.70029
_cell_volume       279.48638
_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 0.20539 0.27671 0.48507 1.00000
  Cd1 Cd 0.21604 0.28197 0.90894 1.00000
  Fe1 Fe 0.76650 0.75286 0.00559 1.00000
  P1 P 0.37079 0.51105 0.19143 1.00000
  P2 P 0.23075 0.90399 0.76419 1.00000
  P3 P 0.76078 0.11522 0.26119 1.00000
  P4 P 0.62990 0.51127 0.69187 1.00000
  O1 O 0.02044 0.17120 0.29529 1.00000
  O2 O 0.14016 0.09690 0.66499 1.00000
  O3 O 0.13227 0.53961 0.07068 1.00000
  O4 O 0.27313 0.49988 0.36634 1.00000
  O5 O 0.43168 0.38435 0.69971 1.00000
  O6 O 0.56892 0.10493 0.41036 1.00000
  O7 O 0.56918 0.28933 0.13886 1.00000
  O8 O 0.44562 0.73923 0.65356 1.00000
  O9 O 0.39972 0.94371 0.90676 1.00000
  O10 O 0.53259 0.65763 0.16581 1.00000
  O11 O 0.76159 0.51336 0.85665 1.00000
  O12 O 0.84571 0.46419 0.55174 1.00000
  O13 O 0.82757 0.93412 0.15566 1.00000
  O14 O 0.98244 0.83639 0.82191 1.00000
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