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Na2MnCrCd2(PO4)4

Alexandria ALEX

Alex-ID: agm010299599 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na2MnCrCd2(PO4)4
Alex-ID
agm010299599
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.25
ų
Cell a
5.1061
Å
Cell b
6.1254
Å
Cell c
10.6266
Å
α angle
90.03
°
β angle
89.52
°
γ angle
91.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnCrCd2(PO4)4
Na
2.00 · 7.7%
Mn
1.00 · 3.8%
Cr
1.00 · 3.8%
Cd
2.00 · 7.7%
P
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-2.4121
eV/atom
Corrected total energy
-186.9647
eV
Raw total energy
-172.0342
eV

Electronic Structure

Indirect band gap
0.4024
eV
Direct band gap
0.4880
eV
DOS at Fermi level
-0.0453
Total magnetisation
6.9277
μB

Additional Information

Prototype ID

ABC2D2E4F16_1_spg1

Decomposition

NaCd4(PO4)3 NaCrP2O7 Mn2O3 NaMn8O16 Na2Mn2Cd(PO4)3 NaCdPO4

Computed at

2024-08-25 00:02:46.988968

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: agm010299599).

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 agm010299599
data_agm010299599
_cell_length_a     5.10614
_cell_length_b     6.12544
_cell_length_c     10.62659
_cell_angle_alpha  90.03036
_cell_angle_beta   89.52067
_cell_angle_gamma  91.46767
_cell_volume       332.25099
_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
  Na1 Na 0.02505 0.50320 0.00245 1.00000
  Na2 Na 0.47573 0.98743 0.50084 1.00000
  Mn1 Mn 0.99176 0.76634 0.72859 1.00000
  Cr1 Cr 0.49066 0.74486 0.22213 1.00000
  Cd1 Cd 0.98758 0.24296 0.28052 1.00000
  Cd2 Cd 0.50767 0.26419 0.77906 1.00000
  P1 P 0.91144 0.74136 0.39172 1.00000
  P2 P 0.59035 0.76234 0.90612 1.00000
  P3 P 0.45142 0.24376 0.10088 1.00000
  P4 P 0.04848 0.25391 0.60336 1.00000
  O1 O 0.85196 0.74617 0.53273 1.00000
  O2 O 0.75492 0.93425 0.32642 1.00000
  O3 O 0.76134 0.55277 0.31897 1.00000
  O4 O 0.74941 0.23500 0.60637 1.00000
  O5 O 0.74914 0.25693 0.10291 1.00000
  O6 O 0.74067 0.95395 0.83377 1.00000
  O7 O 0.74651 0.57339 0.83452 1.00000
  O8 O 0.66612 0.75168 0.04618 1.00000
  O9 O 0.33915 0.24282 0.96743 1.00000
  O10 O 0.32197 0.44945 0.16969 1.00000
  O11 O 0.33366 0.04111 0.17614 1.00000
  O12 O 0.29860 0.74762 0.88111 1.00000
  O13 O 0.20888 0.75311 0.36422 1.00000
  O14 O 0.15985 0.45249 0.68192 1.00000
  O15 O 0.17581 0.04542 0.67224 1.00000
  O16 O 0.16186 0.25347 0.46974 1.00000
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