CsNpGa(AsO5)2

Alexandria ALEX

Alex-ID: agm010864091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsNpGa(AsO5)2

Alex-ID

agm010864091

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

584.49

Å³

Cell a

8.0864

Cell b

8.8967

Cell c

9.4870

α angle

113.50

β angle

110.95

γ angle

82.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsNpGa(AsO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3305

eV/atom

Corrected total energy

-221.3263

Raw total energy

-207.2805

Electronic Structure

Indirect band gap

0.1429

Direct band gap

0.1437

DOS at Fermi level

8.4130

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

CsNpGa(AsO5)2

Computed at

2024-09-30 19:57:52.209889

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: agm010864091).

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 agm010864091
data_agm010864091
_cell_length_a     8.08640
_cell_length_b     8.89672
_cell_length_c     9.48703
_cell_angle_alpha  113.50218
_cell_angle_beta   110.94606
_cell_angle_gamma  82.46188
_cell_volume       584.48916
_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 0.33282 0.29581 0.48077 1.00000
  Cs2 Cs 0.66718 0.70419 0.51923 1.00000
  Np1 Np 0.78262 0.07654 0.33837 1.00000
  Np2 Np 0.21738 0.92346 0.66163 1.00000
  Ga1 Ga 0.75700 0.41856 0.99070 1.00000
  Ga2 Ga 0.24300 0.58144 0.00930 1.00000
  As1 As 0.95442 0.32625 0.71986 1.00000
  As2 As 0.04558 0.67375 0.28014 1.00000
  As3 As 0.47214 0.26004 0.05295 1.00000
  As4 As 0.52786 0.73996 0.94705 1.00000
  O1 O 0.36702 0.99576 0.59910 1.00000
  O2 O 0.55189 0.21792 0.22559 1.00000
  O3 O 0.30312 0.12830 0.91136 1.00000
  O4 O 0.87526 0.53414 0.21102 1.00000
  O5 O 0.06427 0.84567 0.71531 1.00000
  O6 O 0.22348 0.64826 0.43222 1.00000
  O7 O 0.97678 0.86319 0.38492 1.00000
  O8 O 0.40311 0.46198 0.12013 1.00000
  O9 O 0.92113 0.32224 0.88776 1.00000
  O10 O 0.77652 0.35174 0.56778 1.00000
  O11 O 0.69688 0.87170 0.08864 1.00000
  O12 O 0.02322 0.13681 0.61508 1.00000
  O13 O 0.93573 0.15433 0.28469 1.00000
  O14 O 0.44811 0.78208 0.77441 1.00000
  O15 O 0.07887 0.67776 0.11224 1.00000
  O16 O 0.63365 0.24556 0.96869 1.00000
  O17 O 0.36635 0.75444 0.03131 1.00000
  O18 O 0.12474 0.46586 0.78898 1.00000
  O19 O 0.59689 0.53802 0.87987 1.00000
  O20 O 0.63298 0.00424 0.40090 1.00000

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