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HEAS Data Platform · Materials Science Database

CaLa4Ni3WO12

Alexandria ALEX

Alex-ID: agm005267965 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CaLa4Ni3WO12
Alex-ID
agm005267965
Elements
5
Sites
21
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
288.84
ų
Cell a
5.6129
Å
Cell b
5.7861
Å
Cell c
8.8938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa4Ni3WO12
Ca
1.00 · 4.8%
La
4.00 · 19.0%
Ni
3.00 · 14.3%
W
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.5516
eV/atom
Formation energy
-2.2896
eV/atom
Corrected total energy
-159.5961
eV
Raw total energy
-140.3256
eV

Electronic Structure

Indirect band gap
0.8539
eV
Direct band gap
0.8539
eV
DOS at Fermi level
-0.0236
Total magnetisation
5.9967
μB

Additional Information

Prototype ID

ABC3D4E12_20_spg10

Decomposition

La6WO12 NiO Ca3WO6 Ni

Computed at

2023-05-08 17:46:46.595792

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: agm005267965).

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 agm005267965
data_agm005267965
_cell_length_a     5.61291
_cell_length_b     5.78608
_cell_length_c     8.89382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.84233
_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 0.00000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.79153 1.00000
  La2 La 0.00000 0.50000 0.32912 1.00000
  La3 La 0.50000 0.00000 0.20847 1.00000
  La4 La 0.00000 0.50000 0.67088 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.75455 1.00000
  O2 O 0.50000 0.50000 0.22377 1.00000
  O3 O 0.76882 0.72374 0.50000 1.00000
  O4 O 0.27679 0.21867 0.00000 1.00000
  O5 O 0.76882 0.27626 0.50000 1.00000
  O6 O 0.27679 0.78133 0.00000 1.00000
  O7 O 0.00000 0.00000 0.24545 1.00000
  O8 O 0.50000 0.50000 0.77623 1.00000
  O9 O 0.23118 0.27626 0.50000 1.00000
  O10 O 0.72321 0.78133 0.00000 1.00000
  O11 O 0.23118 0.72374 0.50000 1.00000
  O12 O 0.72321 0.21867 0.00000 1.00000
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