K3Ta4Mo4(PO4)12

Alexandria ALEX

Alex-ID: agm010653373 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

K3Ta4Mo4(PO4)12

Alex-ID

agm010653373

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

1,057.99

Å³

晶胞参数 a

8.9522

晶胞参数 b

9.3313

晶胞参数 c

12.6650

α 角

90.00

β 角

90.02

γ 角

90.10

组成

元素组成（原子分数）

组成信息

化学式

K3Ta4Mo4(PO4)12

3.00 · 4.2%

4.00 · 5.6%

12.00 · 16.9%

48.00 · 67.6%

能量与稳定性

凸包上方能量

0.0461

eV/atom

形成能

-2.7675

eV/atom

校正后总能量

-593.4490

原始总能量

-545.6151

电子结构

间接带隙

0.0485

直接带隙

0.0588

费米能级态密度

6.3855

总磁矩

11.0120

μB

其他信息

原型 ID

A3B4C4D12E48_1_spg6

分解产物

Ta3Mo(PO4)6 KMo2(PO4)3 KMoP2O7 TaPO5

计算时间

2025-01-17 12:29:30

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010653373).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010653373
data_agm010653373
_cell_length_a     8.95224
_cell_length_b     9.33135
_cell_length_c     12.66498
_cell_angle_alpha  90.00006
_cell_angle_beta   90.01668
_cell_angle_gamma  90.09710
_cell_volume       1057.98581
_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 0.15987 0.37300 0.49995 1.00000
  K2 K 0.86734 0.68223 0.99989 1.00000
  K3 K 0.13067 0.18412 0.00009 1.00000
  Ta1 Ta 0.75522 0.46946 0.34969 1.00000
  Ta2 Ta 0.24459 0.96801 0.65027 1.00000
  Ta3 Ta 0.75541 0.46930 0.65039 1.00000
  Ta4 Ta 0.24436 0.96806 0.34964 1.00000
  Mo1 Mo 0.24700 0.52484 0.85339 1.00000
  Mo2 Mo 0.75119 0.02445 0.14644 1.00000
  Mo3 Mo 0.24638 0.52487 0.14677 1.00000
  Mo4 Mo 0.75185 0.02421 0.85340 1.00000
  P1 P 0.02976 0.23925 0.25582 1.00000
  P2 P 0.96957 0.73974 0.74600 1.00000
  P3 P 0.96913 0.73973 0.25397 1.00000
  P4 P 0.03019 0.23896 0.74416 1.00000
  P5 P 0.58741 0.13901 0.38106 1.00000
  P6 P 0.39119 0.87614 0.88678 1.00000
  P7 P 0.60933 0.37437 0.11350 1.00000
  P8 P 0.41356 0.64006 0.62070 1.00000
  P9 P 0.39087 0.87622 0.11328 1.00000
  P10 P 0.58785 0.13883 0.61892 1.00000
  P11 P 0.41320 0.64010 0.37930 1.00000
  P12 P 0.60970 0.37428 0.88652 1.00000
  O1 O 0.57967 0.60205 0.36663 1.00000
  O2 O 0.44794 0.41032 0.87417 1.00000
  O3 O 0.55471 0.90624 0.12268 1.00000
  O4 O 0.41889 0.10442 0.62800 1.00000
  O5 O 0.44795 0.41164 0.12596 1.00000
  O6 O 0.58012 0.60220 0.63317 1.00000
  O7 O 0.41837 0.10486 0.37221 1.00000
  O8 O 0.55479 0.90709 0.87729 1.00000
  O9 O 0.71177 0.45758 0.19342 1.00000
  O10 O 0.30689 0.54812 0.68251 1.00000
  O11 O 0.68675 0.05069 0.31234 1.00000
  O12 O 0.29446 0.96365 0.80621 1.00000
  O13 O 0.30619 0.54827 0.31764 1.00000
  O14 O 0.71151 0.45825 0.80667 1.00000
  O15 O 0.29462 0.96437 0.19374 1.00000
  O16 O 0.68762 0.05058 0.68743 1.00000
  O17 O 0.60939 0.30283 0.36890 1.00000
  O18 O 0.35967 0.71850 0.88316 1.00000
  O19 O 0.63556 0.21572 0.11551 1.00000
  O20 O 0.39248 0.80241 0.63410 1.00000
  O21 O 0.35824 0.71885 0.11718 1.00000
  O22 O 0.60955 0.30270 0.63118 1.00000
  O23 O 0.39237 0.80249 0.36587 1.00000
  O24 O 0.63729 0.21590 0.88425 1.00000
  O25 O 0.78857 0.46444 0.50004 1.00000
  O26 O 0.17295 0.48356 0.99999 1.00000
  O27 O 0.82708 0.98926 0.99998 1.00000
  O28 O 0.21556 0.96085 0.49996 1.00000
  O29 O 0.63543 0.09919 0.49995 1.00000
  O30 O 0.33055 0.93931 0.99996 1.00000
  O31 O 0.66984 0.43696 0.00005 1.00000
  O32 O 0.36970 0.60074 0.50002 1.00000
  O33 O 0.92509 0.33226 0.32891 1.00000
  O34 O 0.05273 0.65009 0.82659 1.00000
  O35 O 0.94477 0.14962 0.17662 1.00000
  O36 O 0.07978 0.83215 0.67658 1.00000
  O37 O 0.05152 0.64922 0.17353 1.00000
  O38 O 0.92472 0.33165 0.67138 1.00000
  O39 O 0.08001 0.83180 0.32315 1.00000
  O40 O 0.94604 0.14836 0.82319 1.00000
  O41 O 0.88846 0.63392 0.33362 1.00000
  O42 O 0.14611 0.32990 0.79838 1.00000
  O43 O 0.85314 0.83075 0.20036 1.00000
  O44 O 0.11410 0.13679 0.66315 1.00000
  O45 O 0.14631 0.32960 0.20174 1.00000
  O46 O 0.88929 0.63328 0.66659 1.00000
  O47 O 0.11323 0.13631 0.33658 1.00000
  O48 O 0.85301 0.83018 0.79951 1.00000

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