BaMnCd(AsO4)2

Alexandria ALEX

Alex-ID: agm010918447 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMnCd(AsO4)2

Alex-ID

agm010918447

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

455.04

Å³

Cell a

5.6978

Cell b

8.8076

Cell c

9.9154

α angle

75.56

β angle

108.79

γ angle

98.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMnCd(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1642

eV/atom

Formation energy

-1.9549

eV/atom

Corrected total energy

-172.7893

Raw total energy

-158.1909

Electronic Structure

Indirect band gap

0.0870

Direct band gap

0.0875

DOS at Fermi level

3.9758

Total magnetisation

11.8178

μB

Additional Information

Prototype ID

ABCD2E8_68_spg2

Decomposition

BaCd2(AsO4)2 BaMn2(AsO4)2

Computed at

2024-09-22 05:43:46.255116

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: agm010918447).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010918447
data_agm010918447
_cell_length_a     5.69782
_cell_length_b     8.80764
_cell_length_c     9.91541
_cell_angle_alpha  75.55826
_cell_angle_beta   108.79322
_cell_angle_gamma  98.35819
_cell_volume       455.03667
_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
  Ba1 Ba 0.16940 0.87300 0.89126 1.00000
  Ba2 Ba 0.83060 0.12700 0.10874 1.00000
  Mn1 Mn 0.68588 0.18253 0.70052 1.00000
  Mn2 Mn 0.31412 0.81747 0.29948 1.00000
  Cd1 Cd 0.92802 0.61202 0.58646 1.00000
  Cd2 Cd 0.07198 0.38798 0.41354 1.00000
  As1 As 0.42802 0.24347 0.31848 1.00000
  As2 As 0.57198 0.75653 0.68152 1.00000
  As3 As 0.76438 0.69128 0.17325 1.00000
  As4 As 0.23562 0.30872 0.82675 1.00000
  O1 O 0.80856 0.63611 0.78543 1.00000
  O2 O 0.70543 0.28557 0.27981 1.00000
  O3 O 0.68741 0.94036 0.71356 1.00000
  O4 O 0.01496 0.35380 0.63697 1.00000
  O5 O 0.29457 0.71443 0.72019 1.00000
  O6 O 0.04567 0.03944 0.54762 1.00000
  O7 O 0.95433 0.96056 0.45238 1.00000
  O8 O 0.01073 0.16463 0.88517 1.00000
  O9 O 0.31259 0.05964 0.28644 1.00000
  O10 O 0.98927 0.83537 0.11483 1.00000
  O11 O 0.19144 0.36389 0.21457 1.00000
  O12 O 0.45459 0.26773 0.49262 1.00000
  O13 O 0.54541 0.73227 0.50738 1.00000
  O14 O 0.55679 0.82708 0.17382 1.00000
  O15 O 0.98504 0.64620 0.36303 1.00000
  O16 O 0.44321 0.17292 0.82618 1.00000

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