K2Tm(NO3)5

Alexandria ALEX

Alex-ID: agm020406419 · 空间群: P3_221 (#154)

Alexandria Database API

基础信息

化学式

K2Tm(NO3)5

Alex-ID

agm020406419

元素数

位点数

空间群

P3_221 (#154)

晶系

trigonal

体积

1,031.25

Å³

晶胞参数 a

11.1823

晶胞参数 b

11.1823

晶胞参数 c

9.5246

α 角

89.97

β 角

90.03

γ 角

120.02

组成

元素组成（原子分数）

组成信息

化学式

K2Tm(NO3)5

6.00 · 8.7%

3.00 · 4.3%

15.00 · 21.7%

45.00 · 65.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5460

eV/atom

校正后总能量

-469.1086

原始总能量

-437.5056

电子结构

间接带隙

3.3238

直接带隙

3.3443

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5D15_8_spg152

分解产物

K2Tm(NO3)5

计算时间

2025-02-16 23:41:37

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: agm020406419).

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 agm020406419
data_agm020406419
_cell_length_a     11.18228
_cell_length_b     11.18228
_cell_length_c     9.52457
_cell_angle_alpha  89.96507
_cell_angle_beta   90.03493
_cell_angle_gamma  120.01626
_cell_volume       1031.25319
_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 0.73578 0.73578 0.50000 1.00000
  K2 K 0.00057 0.46532 0.33338 1.00000
  K3 K 0.00055 0.26497 0.83310 1.00000
  K4 K 0.46532 0.00057 0.66662 1.00000
  K5 K 0.26497 0.00055 0.16690 1.00000
  K6 K 0.53577 0.53577 0.00000 1.00000
  Tm1 Tm 0.66367 0.00051 0.16682 1.00000
  Tm2 Tm 0.33716 0.33716 0.50000 1.00000
  Tm3 Tm 0.00051 0.66367 0.83318 1.00000
  N1 N 0.41069 0.75230 0.23271 1.00000
  N2 N 0.24869 0.65913 0.89922 1.00000
  N3 N 0.73785 0.10523 0.44895 1.00000
  N4 N 0.26341 0.36796 0.21769 1.00000
  N5 N 0.36796 0.26341 0.78231 1.00000
  N6 N 0.75230 0.41069 0.76729 1.00000
  N7 N 0.34173 0.58996 0.56573 1.00000
  N8 N 0.58996 0.34173 0.43427 1.00000
  N9 N 0.91392 0.00018 0.16680 1.00000
  N10 N 0.00018 0.91392 0.83320 1.00000
  N11 N 0.10523 0.73785 0.55105 1.00000
  N12 N 0.08667 0.08667 0.50000 1.00000
  N13 N 0.89576 0.63269 0.11533 1.00000
  N14 N 0.63269 0.89576 0.88467 1.00000
  N15 N 0.65913 0.24869 0.10078 1.00000
  O1 O 0.00029 0.61905 0.58361 1.00000
  O2 O 0.34824 0.70076 0.59235 1.00000
  O3 O 0.75686 0.52713 0.75639 1.00000
  O4 O 0.65909 0.83902 0.98776 1.00000
  O5 O 0.22985 0.47346 0.57651 1.00000
  O6 O 0.61905 0.00029 0.41639 1.00000
  O7 O 0.18031 0.34164 0.32073 1.00000
  O8 O 0.80996 0.91586 0.24225 1.00000
  O9 O 0.34164 0.18031 0.67927 1.00000
  O10 O 0.24399 0.77091 0.91025 1.00000
  O11 O 0.14679 0.76719 0.42916 1.00000
  O12 O 0.35300 0.65263 0.92595 1.00000
  O13 O 0.13562 0.55309 0.85641 1.00000
  O14 O 0.70076 0.34824 0.40765 1.00000
  O15 O 0.08476 0.89460 0.90856 1.00000
  O16 O 0.19058 0.10619 0.42463 1.00000
  O17 O 0.41785 0.86552 0.19031 1.00000
  O18 O 0.83902 0.65909 0.01224 1.00000
  O19 O 0.23430 0.38031 0.09572 1.00000
  O20 O 0.58291 0.44782 0.47668 1.00000
  O21 O 0.97691 0.97691 0.50000 1.00000
  O22 O 0.00055 0.61871 0.08262 1.00000
  O23 O 0.16198 0.82078 0.65425 1.00000
  O24 O 0.86552 0.41785 0.80969 1.00000
  O25 O 0.65263 0.35300 0.07405 1.00000
  O26 O 0.99990 0.02352 0.83328 1.00000
  O27 O 0.76719 0.14679 0.57084 1.00000
  O28 O 0.61871 0.00055 0.91738 1.00000
  O29 O 0.91586 0.80996 0.75775 1.00000
  O30 O 0.82078 0.16198 0.34575 1.00000
  O31 O 0.55309 0.13562 0.14359 1.00000
  O32 O 0.38215 0.38182 0.25052 1.00000
  O33 O 0.38031 0.23430 0.90428 1.00000
  O34 O 0.52713 0.75686 0.24361 1.00000
  O35 O 0.62038 0.85434 0.76273 1.00000
  O36 O 0.02352 0.99990 0.16672 1.00000
  O37 O 0.85434 0.62038 0.23727 1.00000
  O38 O 0.10619 0.19058 0.57537 1.00000
  O39 O 0.29980 0.64795 0.25921 1.00000
  O40 O 0.47346 0.22985 0.42349 1.00000
  O41 O 0.38182 0.38215 0.74948 1.00000
  O42 O 0.77091 0.24399 0.08975 1.00000
  O43 O 0.64795 0.29980 0.74079 1.00000
  O44 O 0.89460 0.08476 0.09144 1.00000
  O45 O 0.44782 0.58291 0.52332 1.00000

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