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Ca4Ta8Co15As16

Alexandria ALEX

Alex-ID: agm019130294 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca4Ta8Co15As16
Alex-ID
agm019130294
Elements
4
Sites
43
Space group
Pm (#6)
Crystal system
monoclinic
Volume
661.02
ų
Cell a
3.7963
Å
Cell b
9.2224
Å
Cell c
19.0101
Å
α angle
83.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ta8Co15As16
Ca
4.00 · 9.3%
Ta
8.00 · 18.6%
Co
15.00 · 34.9%
As
16.00 · 37.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5270
eV/atom
Corrected total energy
-306.7377
eV
Raw total energy
-306.7377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4616
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A4B8C15D16_0_spg6

Decomposition

Ca4Ta8Co15As16

Computed at

2024-11-09 14:43:00.223089

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: agm019130294).

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 agm019130294
data_agm019130294
_cell_length_a     3.79626
_cell_length_b     9.22241
_cell_length_c     19.01015
_cell_angle_alpha  83.30821
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       661.02380
_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 0.50000 0.36194 0.37672 1.00000
  Ca2 Ca 0.50000 0.35244 0.88254 1.00000
  Ca3 Ca 0.00000 0.62881 0.12340 1.00000
  Ca4 Ca 0.00000 0.64664 0.61788 1.00000
  Ta1 Ta 0.50000 0.12951 0.05697 1.00000
  Ta2 Ta 0.50000 0.14205 0.55708 1.00000
  Ta3 Ta 0.00000 0.86851 0.44191 1.00000
  Ta4 Ta 0.00000 0.85717 0.94400 1.00000
  Ta5 Ta 0.50000 0.14959 0.22616 1.00000
  Ta6 Ta 0.50000 0.13658 0.72915 1.00000
  Ta7 Ta 0.00000 0.86468 0.27189 1.00000
  Ta8 Ta 0.00000 0.86158 0.77151 1.00000
  Co1 Co 0.50000 0.88609 0.16004 1.00000
  Co2 Co 0.50000 0.89320 0.65811 1.00000
  Co3 Co 0.00000 0.11486 0.34014 1.00000
  Co4 Co 0.00000 0.10502 0.84166 1.00000
  Co5 Co 0.50000 0.61469 0.49048 1.00000
  Co6 Co 0.50000 0.60541 0.99018 1.00000
  Co7 Co 0.00000 0.38343 0.00831 1.00000
  Co8 Co 0.00000 0.39177 0.51170 1.00000
  Co9 Co 0.50000 0.71950 0.35908 1.00000
  Co10 Co 0.50000 0.70758 0.85685 1.00000
  Co11 Co 0.00000 0.28374 0.13842 1.00000
  Co12 Co 0.00000 0.29051 0.64439 1.00000
  Co13 Co 0.50000 0.43342 0.70903 1.00000
  Co14 Co 0.00000 0.57683 0.29588 1.00000
  Co15 Co 0.00000 0.56531 0.79140 1.00000
  As1 As 0.50000 0.97777 0.35014 1.00000
  As2 As 0.50000 0.96543 0.85284 1.00000
  As3 As 0.00000 0.02614 0.14850 1.00000
  As4 As 0.00000 0.03246 0.64789 1.00000
  As5 As 0.50000 0.83027 0.04186 1.00000
  As6 As 0.50000 0.84378 0.53888 1.00000
  As7 As 0.00000 0.16775 0.45933 1.00000
  As8 As 0.00000 0.15471 0.96036 1.00000
  As9 As 0.50000 0.66889 0.23951 1.00000
  As10 As 0.50000 0.67485 0.73421 1.00000
  As11 As 0.00000 0.33782 0.25774 1.00000
  As12 As 0.00000 0.32391 0.76645 1.00000
  As13 As 0.50000 0.40637 0.08311 1.00000
  As14 As 0.50000 0.42091 0.58420 1.00000
  As15 As 0.00000 0.58524 0.41862 1.00000
  As16 As 0.00000 0.57824 0.91655 1.00000
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