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K2TmTa(AsO4)3

Alexandria ALEX

Alex-ID: agm011169737 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K2TmTa(AsO4)3
Alex-ID
agm011169737
Elements
5
Sites
76
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,216.13
ų
Cell a
10.6740
Å
Cell b
10.6740
Å
Cell c
10.6740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TmTa(AsO4)3
K
8.00 · 10.5%
Tm
4.00 · 5.3%
Ta
4.00 · 5.3%
As
12.00 · 15.8%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-2.4125
eV/atom
Corrected total energy
-551.2497
eV
Raw total energy
-517.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9637
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D3E12_0_spg198

Decomposition

K5As3O10 KTmAs2O7 KTa4AsO13 TmAsO4 As2O3

Computed at

2024-07-22 23:17:21.682852

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: agm011169737).

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 agm011169737
data_agm011169737
_cell_length_a     10.67397
_cell_length_b     10.67397
_cell_length_c     10.67397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1216.12580
_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
  K1 K 0.06505 0.06505 0.06505 1.00000
  K2 K 0.19894 0.69894 0.80106 1.00000
  K3 K 0.30106 0.30106 0.30106 1.00000
  K4 K 0.43495 0.93495 0.56505 1.00000
  K5 K 0.56505 0.43495 0.93495 1.00000
  K6 K 0.69894 0.80106 0.19894 1.00000
  K7 K 0.80106 0.19894 0.69894 1.00000
  K8 K 0.93495 0.56505 0.43495 1.00000
  Tm1 Tm 0.13543 0.36457 0.63543 1.00000
  Tm2 Tm 0.36457 0.63543 0.13543 1.00000
  Tm3 Tm 0.63543 0.13543 0.36457 1.00000
  Tm4 Tm 0.86457 0.86457 0.86457 1.00000
  Ta1 Ta 0.09189 0.90811 0.40811 1.00000
  Ta2 Ta 0.40811 0.09189 0.90811 1.00000
  Ta3 Ta 0.59189 0.59189 0.59189 1.00000
  Ta4 Ta 0.90811 0.40811 0.09189 1.00000
  As1 As 0.04259 0.71644 0.13401 1.00000
  As2 As 0.13401 0.04259 0.71644 1.00000
  As3 As 0.21644 0.36599 0.95741 1.00000
  As4 As 0.28356 0.63401 0.45741 1.00000
  As5 As 0.36599 0.95741 0.21644 1.00000
  As6 As 0.45741 0.28356 0.63401 1.00000
  As7 As 0.54259 0.78356 0.86599 1.00000
  As8 As 0.63401 0.45741 0.28356 1.00000
  As9 As 0.71644 0.13401 0.04259 1.00000
  As10 As 0.78356 0.86599 0.54259 1.00000
  As11 As 0.86599 0.54259 0.78356 1.00000
  As12 As 0.95741 0.21644 0.36599 1.00000
  O1 O 0.00482 0.55534 0.15373 1.00000
  O2 O 0.03273 0.77046 0.29007 1.00000
  O3 O 0.05225 0.93753 0.80787 1.00000
  O4 O 0.06247 0.30787 0.44775 1.00000
  O5 O 0.06854 0.18901 0.72483 1.00000
  O6 O 0.05534 0.34627 0.99518 1.00000
  O7 O 0.15373 0.00482 0.55534 1.00000
  O8 O 0.18901 0.72483 0.06854 1.00000
  O9 O 0.22954 0.79007 0.46727 1.00000
  O10 O 0.19213 0.55225 0.56247 1.00000
  O11 O 0.22483 0.43146 0.81099 1.00000
  O12 O 0.20993 0.96727 0.27046 1.00000
  O13 O 0.29007 0.03273 0.77046 1.00000
  O14 O 0.27517 0.56854 0.31099 1.00000
  O15 O 0.30787 0.44775 0.06247 1.00000
  O16 O 0.27046 0.20993 0.96727 1.00000
  O17 O 0.31099 0.27517 0.56854 1.00000
  O18 O 0.34627 0.99518 0.05534 1.00000
  O19 O 0.44466 0.65373 0.49518 1.00000
  O20 O 0.43146 0.81099 0.22483 1.00000
  O21 O 0.43753 0.69213 0.94775 1.00000
  O22 O 0.44775 0.06247 0.30787 1.00000
  O23 O 0.46727 0.22954 0.79007 1.00000
  O24 O 0.49518 0.44466 0.65373 1.00000
  O25 O 0.50482 0.94466 0.84627 1.00000
  O26 O 0.53273 0.72954 0.70993 1.00000
  O27 O 0.55225 0.56247 0.19213 1.00000
  O28 O 0.56247 0.19213 0.55225 1.00000
  O29 O 0.56854 0.31099 0.27517 1.00000
  O30 O 0.55534 0.15373 0.00482 1.00000
  O31 O 0.65373 0.49518 0.44466 1.00000
  O32 O 0.68901 0.77517 0.93146 1.00000
  O33 O 0.72954 0.70993 0.53273 1.00000
  O34 O 0.69213 0.94775 0.43753 1.00000
  O35 O 0.72483 0.06854 0.18901 1.00000
  O36 O 0.70993 0.53273 0.72954 1.00000
  O37 O 0.79007 0.46727 0.22954 1.00000
  O38 O 0.77517 0.93146 0.68901 1.00000
  O39 O 0.80787 0.05225 0.93753 1.00000
  O40 O 0.77046 0.29007 0.03273 1.00000
  O41 O 0.81099 0.22483 0.43146 1.00000
  O42 O 0.84627 0.50482 0.94466 1.00000
  O43 O 0.94466 0.84627 0.50482 1.00000
  O44 O 0.93146 0.68901 0.77517 1.00000
  O45 O 0.93753 0.80787 0.05225 1.00000
  O46 O 0.94775 0.43753 0.69213 1.00000
  O47 O 0.96727 0.27046 0.20993 1.00000
  O48 O 0.99518 0.05534 0.34627 1.00000
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