KTbP4(H2O3)6

Alexandria ALEX

Alex-ID: agm006325138 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KTbP4(H2O3)6

Alex-ID

agm006325138

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

805.53

Å³

晶胞参数 a

7.4877

晶胞参数 b

7.4877

晶胞参数 c

15.1473

α 角

90.09

β 角

89.91

γ 角

71.54

组成

元素组成（原子分数）

组成信息

化学式

KTbP4(H2O3)6

2.00 · 2.8%

8.00 · 11.1%

24.00 · 33.3%

36.00 · 50.0%

能量与稳定性

凸包上方能量

0.0311

eV/atom

形成能

-2.1461

eV/atom

校正后总能量

-465.5145

原始总能量

-440.2320

电子结构

间接带隙

5.5054

直接带隙

5.5561

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12E18_0_spg15

分解产物

KP2H5O8 PH3O4 TbPO4 H2O

计算时间

2025-02-07 04:09:21

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: agm006325138).

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 agm006325138
data_agm006325138
_cell_length_a     7.48770
_cell_length_b     7.48770
_cell_length_c     15.14730
_cell_angle_alpha  90.08898
_cell_angle_beta   89.91102
_cell_angle_gamma  71.53668
_cell_volume       805.52779
_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 0.47313 0.47313 0.75000 1.00000
  K2 K 0.52687 0.52687 0.25000 1.00000
  Tb1 Tb 0.11620 0.11620 0.75000 1.00000
  Tb2 Tb 0.88380 0.88380 0.25000 1.00000
  P1 P 0.02365 0.79635 0.58610 1.00000
  P2 P 0.79635 0.02365 0.91390 1.00000
  P3 P 0.97635 0.20365 0.41390 1.00000
  P4 P 0.20365 0.97635 0.08610 1.00000
  P5 P 0.18073 0.75683 0.92458 1.00000
  P6 P 0.75683 0.18073 0.57542 1.00000
  P7 P 0.81927 0.24317 0.07542 1.00000
  P8 P 0.24317 0.81927 0.42458 1.00000
  H1 H 0.12991 0.40665 0.61399 1.00000
  H2 H 0.40665 0.12991 0.88601 1.00000
  H3 H 0.87009 0.59335 0.38601 1.00000
  H4 H 0.59335 0.87009 0.11399 1.00000
  H5 H 0.25226 0.33779 0.89411 1.00000
  H6 H 0.33779 0.25226 0.60589 1.00000
  H7 H 0.74774 0.66221 0.10589 1.00000
  H8 H 0.66221 0.74774 0.39411 1.00000
  H9 H 0.70494 0.52858 0.94237 1.00000
  H10 H 0.52858 0.70494 0.55763 1.00000
  H11 H 0.29506 0.47142 0.05763 1.00000
  H12 H 0.47142 0.29506 0.44237 1.00000
  H13 H 0.71758 0.65715 0.61135 1.00000
  H14 H 0.65715 0.71758 0.88865 1.00000
  H15 H 0.28242 0.34285 0.38865 1.00000
  H16 H 0.34285 0.28242 0.11135 1.00000
  H17 H 0.87029 0.49755 0.82014 1.00000
  H18 H 0.49755 0.87029 0.67986 1.00000
  H19 H 0.12971 0.50245 0.17986 1.00000
  H20 H 0.50245 0.12971 0.32014 1.00000
  H21 H 0.96138 0.53446 0.72807 1.00000
  H22 H 0.53446 0.96138 0.77193 1.00000
  H23 H 0.03862 0.46554 0.27193 1.00000
  H24 H 0.46554 0.03862 0.22807 1.00000
  O1 O 0.95808 0.83882 0.94955 1.00000
  O2 O 0.83882 0.95808 0.55045 1.00000
  O3 O 0.04192 0.16118 0.05045 1.00000
  O4 O 0.16118 0.04192 0.44955 1.00000
  O5 O 0.13987 0.72387 0.49669 1.00000
  O6 O 0.72387 0.13987 0.00331 1.00000
  O7 O 0.86013 0.27613 0.50331 1.00000
  O8 O 0.27613 0.86013 0.99669 1.00000
  O9 O 0.13476 0.87766 0.64761 1.00000
  O10 O 0.87766 0.13476 0.85239 1.00000
  O11 O 0.86524 0.12234 0.35239 1.00000
  O12 O 0.12234 0.86524 0.14761 1.00000
  O13 O 0.96173 0.63463 0.61766 1.00000
  O14 O 0.63463 0.96173 0.88234 1.00000
  O15 O 0.03827 0.36537 0.38234 1.00000
  O16 O 0.36537 0.03827 0.11766 1.00000
  O17 O 0.82499 0.21494 0.66513 1.00000
  O18 O 0.21494 0.82499 0.83487 1.00000
  O19 O 0.17501 0.78506 0.33487 1.00000
  O20 O 0.78506 0.17501 0.16513 1.00000
  O21 O 0.24565 0.55053 0.94409 1.00000
  O22 O 0.55053 0.24565 0.55591 1.00000
  O23 O 0.75435 0.44947 0.05591 1.00000
  O24 O 0.44947 0.75435 0.44409 1.00000
  O25 O 0.21529 0.28684 0.63761 1.00000
  O26 O 0.28684 0.21529 0.86239 1.00000
  O27 O 0.78471 0.71316 0.36239 1.00000
  O28 O 0.71316 0.78471 0.13761 1.00000
  O29 O 0.68069 0.58060 0.88188 1.00000
  O30 O 0.58060 0.68069 0.61812 1.00000
  O31 O 0.31931 0.41940 0.11812 1.00000
  O32 O 0.41940 0.31931 0.38188 1.00000
  O33 O 0.98099 0.44856 0.77884 1.00000
  O34 O 0.44856 0.98099 0.72116 1.00000
  O35 O 0.01901 0.55144 0.22116 1.00000
  O36 O 0.55144 0.01901 0.27884 1.00000

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