CsKMgAs2O7

Alexandria ALEX

Alex-ID: agm010897091 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CsKMgAs2O7

Alex-ID

agm010897091

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

939.44

Å³

Cell a

8.1749

Cell b

8.2191

Cell c

15.8484

α angle

61.91

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsKMgAs2O7

4.00 · 8.3%

8.00 · 16.7%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1889

eV/atom

Corrected total energy

-295.3080

Raw total energy

-275.6439

Electronic Structure

Indirect band gap

3.4023

Direct band gap

3.4023

DOS at Fermi level

0.0000

Total magnetisation

0.5446

μB

Additional Information

Prototype ID

ABCD2E7_30_spg14

Decomposition

CsKMgAs2O7

Computed at

2024-08-24 23:47:58.733016

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: agm010897091).

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 agm010897091
data_agm010897091
_cell_length_a     8.17485
_cell_length_b     8.21910
_cell_length_c     15.84842
_cell_angle_alpha  61.91201
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       939.44173
_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
  Cs1 Cs 0.79052 0.71776 0.88631 1.00000
  Cs2 Cs 0.70948 0.71776 0.38631 1.00000
  Cs3 Cs 0.20948 0.28224 0.11369 1.00000
  Cs4 Cs 0.29052 0.28224 0.61369 1.00000
  K1 K 0.52212 0.75994 0.61535 1.00000
  K2 K 0.02212 0.24006 0.88465 1.00000
  K3 K 0.47788 0.24006 0.38465 1.00000
  K4 K 0.97788 0.75994 0.11535 1.00000
  Mg1 Mg 0.52083 0.28564 0.87320 1.00000
  Mg2 Mg 0.47917 0.71436 0.12680 1.00000
  Mg3 Mg 0.97917 0.28564 0.37320 1.00000
  Mg4 Mg 0.02083 0.71436 0.62680 1.00000
  As1 As 0.69845 0.08452 0.09296 1.00000
  As2 As 0.80155 0.08452 0.59296 1.00000
  As3 As 0.78160 0.34417 0.69386 1.00000
  As4 As 0.71840 0.34417 0.19386 1.00000
  As5 As 0.19845 0.91548 0.40704 1.00000
  As6 As 0.30155 0.91548 0.90704 1.00000
  As7 As 0.21840 0.65583 0.30614 1.00000
  As8 As 0.28160 0.65583 0.80614 1.00000
  O1 O 0.46705 0.55126 0.81470 1.00000
  O2 O 0.10489 0.87711 0.94258 1.00000
  O3 O 0.89511 0.12289 0.05742 1.00000
  O4 O 0.84148 0.85207 0.64731 1.00000
  O5 O 0.39511 0.87711 0.44258 1.00000
  O6 O 0.55483 0.21083 0.00963 1.00000
  O7 O 0.65852 0.85207 0.14731 1.00000
  O8 O 0.60489 0.12289 0.55742 1.00000
  O9 O 0.15852 0.14793 0.35269 1.00000
  O10 O 0.53295 0.44874 0.18530 1.00000
  O11 O 0.44517 0.78917 0.99037 1.00000
  O12 O 0.28193 0.74037 0.18996 1.00000
  O13 O 0.35502 0.53291 0.39175 1.00000
  O14 O 0.05483 0.78917 0.49037 1.00000
  O15 O 0.33583 0.86884 0.80757 1.00000
  O16 O 0.71807 0.25963 0.81004 1.00000
  O17 O 0.94517 0.21083 0.50963 1.00000
  O18 O 0.21807 0.74037 0.68996 1.00000
  O19 O 0.78193 0.25963 0.31004 1.00000
  O20 O 0.66417 0.13116 0.19243 1.00000
  O21 O 0.14498 0.53291 0.89175 1.00000
  O22 O 0.85502 0.46709 0.10825 1.00000
  O23 O 0.96705 0.44874 0.68530 1.00000
  O24 O 0.64498 0.46709 0.60825 1.00000
  O25 O 0.03295 0.55126 0.31470 1.00000
  O26 O 0.34148 0.14793 0.85269 1.00000
  O27 O 0.83583 0.13116 0.69243 1.00000
  O28 O 0.16417 0.86884 0.30757 1.00000

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