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CaMn9CdO10

Alexandria ALEX

Alex-ID: agm005222181 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaMn9CdO10
Alex-ID
agm005222181
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.95
ų
Cell a
5.8152
Å
Cell b
5.9791
Å
Cell c
9.1827
Å
α angle
89.83
°
β angle
88.76
°
γ angle
74.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn9CdO10
Ca
1.00 · 4.8%
Mn
9.00 · 42.9%
Cd
1.00 · 4.8%
O
10.00 · 47.6%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-1.7856
eV/atom
Corrected total energy
-172.5308
eV
Raw total energy
-150.3802
eV

Electronic Structure

Indirect band gap
0.6791
eV
Direct band gap
0.8354
eV
DOS at Fermi level
-0.0714
Total magnetisation
45.0000
μB

Additional Information

Prototype ID

ABC9D10_14_spg1

Decomposition

MnO CaO Cd

Computed at

2023-05-08 17:34:16.389514

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: agm005222181).

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 agm005222181
data_agm005222181
_cell_length_a     5.81516
_cell_length_b     5.97908
_cell_length_c     9.18266
_cell_angle_alpha  89.83112
_cell_angle_beta   88.75540
_cell_angle_gamma  74.07573
_cell_volume       306.94916
_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 0.38539 0.33881 0.29768 1.00000
  Mn1 Mn 0.53615 0.22518 0.61772 1.00000
  Mn2 Mn 0.98111 0.88369 0.04114 1.00000
  Mn3 Mn 0.52919 0.61646 0.83758 1.00000
  Mn4 Mn 0.07033 0.11353 0.67666 1.00000
  Mn5 Mn 0.87193 0.38776 0.14127 1.00000
  Mn6 Mn 0.48952 0.83668 0.16578 1.00000
  Mn7 Mn 0.59739 0.71030 0.51008 1.00000
  Mn8 Mn 0.09237 0.84054 0.39919 1.00000
  Mn9 Mn 0.04292 0.62583 0.70501 1.00000
  Cd1 Cd 0.39289 0.21079 0.93259 1.00000
  O1 O 0.18991 0.13620 0.12888 1.00000
  O2 O 0.31928 0.04344 0.49446 1.00000
  O3 O 0.17828 0.67896 0.20400 1.00000
  O4 O 0.30875 0.54118 0.53643 1.00000
  O5 O 0.67256 0.12958 0.12894 1.00000
  O6 O 0.78941 0.43842 0.67641 1.00000
  O7 O 0.18375 0.84343 0.83281 1.00000
  O8 O 0.74045 0.66880 0.99373 1.00000
  O9 O 0.67138 0.57549 0.30831 1.00000
  O10 O 0.83799 0.92875 0.57447 1.00000
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