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CaMnCd(AsO4)2

Alexandria ALEX

Alex-ID: agm010915320 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaMnCd(AsO4)2
Alex-ID
agm010915320
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.32
ų
Cell a
5.9491
Å
Cell b
7.1442
Å
Cell c
9.6162
Å
α angle
105.59
°
β angle
106.30
°
γ angle
100.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnCd(AsO4)2
Ca
2.00 · 7.7%
Mn
2.00 · 7.7%
Cd
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.1062
eV/atom
Corrected total energy
-176.8808
eV
Raw total energy
-162.2825
eV

Electronic Structure

Indirect band gap
1.4699
eV
Direct band gap
1.5760
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

Mn9Cd3(AsO4)8 Ca3(AsO4)2 CaCd2(AsO4)2

Computed at

2024-09-23 06:29:46.647131

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: agm010915320).

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 agm010915320
data_agm010915320
_cell_length_a     5.94907
_cell_length_b     7.14415
_cell_length_c     9.61618
_cell_angle_alpha  105.58525
_cell_angle_beta   106.29677
_cell_angle_gamma  100.28777
_cell_volume       363.31517
_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 0.77676 0.23094 0.04454 1.00000
  Ca2 Ca 0.22324 0.76906 0.95546 1.00000
  Mn1 Mn 0.91792 0.71051 0.55732 1.00000
  Mn2 Mn 0.08208 0.28949 0.44268 1.00000
  Cd1 Cd 0.65985 0.23869 0.66523 1.00000
  Cd2 Cd 0.34015 0.76131 0.33477 1.00000
  As1 As 0.83616 0.81619 0.20731 1.00000
  As2 As 0.16384 0.18381 0.79269 1.00000
  As3 As 0.46756 0.27127 0.29282 1.00000
  As4 As 0.53244 0.72873 0.70718 1.00000
  O1 O 0.02533 0.32052 0.90261 1.00000
  O2 O 0.52673 0.71616 0.15573 1.00000
  O3 O 0.09786 0.93514 0.78156 1.00000
  O4 O 0.72500 0.57442 0.68818 1.00000
  O5 O 0.47327 0.28384 0.84427 1.00000
  O6 O 0.58134 0.86922 0.58973 1.00000
  O7 O 0.41866 0.13078 0.41027 1.00000
  O8 O 0.59681 0.87461 0.89282 1.00000
  O9 O 0.90214 0.06486 0.21844 1.00000
  O10 O 0.40319 0.12539 0.10718 1.00000
  O11 O 0.97467 0.67948 0.09739 1.00000
  O12 O 0.99220 0.81478 0.38887 1.00000
  O13 O 0.00780 0.18522 0.61113 1.00000
  O14 O 0.76831 0.41474 0.36469 1.00000
  O15 O 0.27500 0.42558 0.31182 1.00000
  O16 O 0.23169 0.58526 0.63531 1.00000
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