K4Tm2U(SiO4)4

Alexandria ALEX

Alex-ID: agm010893095 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4Tm2U(SiO4)4

Alex-ID

agm010893095

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

420.70

Å³

晶胞参数 a

6.8134

晶胞参数 b

6.8682

晶胞参数 c

9.8869

α 角

89.69

β 角

101.70

γ 角

111.37

组成

元素组成（原子分数）

组成信息

化学式

K4Tm2U(SiO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.3069

eV/atom

校正后总能量

-214.9496

原始总能量

-203.7129

电子结构

间接带隙

1.8118

直接带隙

1.8118

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E16_13_spg2

分解产物

K4Tm2U(SiO4)4

计算时间

2024-12-28 15:15:45

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: agm010893095).

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 agm010893095
data_agm010893095
_cell_length_a     6.81343
_cell_length_b     6.86817
_cell_length_c     9.88692
_cell_angle_alpha  89.68917
_cell_angle_beta   101.70332
_cell_angle_gamma  111.37359
_cell_volume       420.69726
_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 0.95327 0.23385 0.39761 1.00000
  K2 K 0.04673 0.76615 0.60239 1.00000
  K3 K 0.82904 0.16465 0.03511 1.00000
  K4 K 0.17096 0.83535 0.96489 1.00000
  Tm1 Tm 0.51742 0.30639 0.62554 1.00000
  Tm2 Tm 0.48258 0.69361 0.37446 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.97764 0.75366 0.26354 1.00000
  Si2 Si 0.02236 0.24634 0.73646 1.00000
  Si3 Si 0.39092 0.15028 0.27813 1.00000
  Si4 Si 0.60908 0.84972 0.72187 1.00000
  O1 O 0.84342 0.63805 0.10700 1.00000
  O2 O 0.15658 0.36195 0.89300 1.00000
  O3 O 0.81742 0.77754 0.35714 1.00000
  O4 O 0.18258 0.22246 0.64286 1.00000
  O5 O 0.13461 0.63763 0.34010 1.00000
  O6 O 0.86539 0.36237 0.65990 1.00000
  O7 O 0.12721 0.99944 0.22823 1.00000
  O8 O 0.87279 0.00056 0.77177 1.00000
  O9 O 0.41588 0.33950 0.38991 1.00000
  O10 O 0.58412 0.66050 0.61009 1.00000
  O11 O 0.53310 0.01868 0.34738 1.00000
  O12 O 0.46690 0.98132 0.65262 1.00000
  O13 O 0.46032 0.23353 0.13053 1.00000
  O14 O 0.53968 0.76647 0.86947 1.00000
  O15 O 0.58133 0.36163 0.86565 1.00000
  O16 O 0.41867 0.63837 0.13435 1.00000

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