K5Sm(AsS4)3

Alexandria ALEX

Alex-ID: agm020932001 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K5Sm(AsS4)3

Alex-ID

agm020932001

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,517.02

Å³

晶胞参数 a

13.9461

晶胞参数 b

9.4736

晶胞参数 c

21.2005

α 角

63.98

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K5Sm(AsS4)3

20.00 · 23.8%

4.00 · 4.8%

12.00 · 14.3%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0483

eV/atom

形成能

-1.1711

eV/atom

校正后总能量

-393.2224

原始总能量

-361.3764

电子结构

间接带隙

0.0000

直接带隙

0.0236

费米能级态密度

21.6468

总磁矩

-0.0008

μB

其他信息

原型 ID

AB3C5D12_8_spg14

分解产物

KAsS3 KS3 K3AsS4 K2Sm2As2S9

计算时间

2024-11-13 13:23:27.602641

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: agm020932001).

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 agm020932001
data_agm020932001
_cell_length_a     13.94611
_cell_length_b     9.47360
_cell_length_c     21.20055
_cell_angle_alpha  63.97613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2517.02176
_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 0.36228 0.00978 0.41203 1.00000
  K2 K 0.38580 0.79552 0.08672 1.00000
  K3 K 0.88580 0.20448 0.41328 1.00000
  K4 K 0.87630 0.67612 0.41088 1.00000
  K5 K 0.13772 0.00978 0.91203 1.00000
  K6 K 0.37630 0.32388 0.08912 1.00000
  K7 K 0.88590 0.33647 0.75266 1.00000
  K8 K 0.86228 0.99022 0.08797 1.00000
  K9 K 0.62370 0.67612 0.91088 1.00000
  K10 K 0.38590 0.66353 0.74734 1.00000
  K11 K 0.63772 0.99022 0.58797 1.00000
  K12 K 0.36618 0.12489 0.74930 1.00000
  K13 K 0.11420 0.79552 0.58672 1.00000
  K14 K 0.61410 0.33647 0.25266 1.00000
  K15 K 0.11410 0.66353 0.24734 1.00000
  K16 K 0.86618 0.87511 0.75070 1.00000
  K17 K 0.13382 0.12489 0.24930 1.00000
  K18 K 0.61420 0.20448 0.91328 1.00000
  K19 K 0.63382 0.87511 0.25070 1.00000
  K20 K 0.12370 0.32388 0.58912 1.00000
  Sm1 Sm 0.37304 0.51079 0.41382 1.00000
  Sm2 Sm 0.12696 0.51079 0.91382 1.00000
  Sm3 Sm 0.87304 0.48921 0.08618 1.00000
  Sm4 Sm 0.62696 0.48921 0.58618 1.00000
  As1 As 0.36991 0.54112 0.58682 1.00000
  As2 As 0.64113 0.11483 0.74925 1.00000
  As3 As 0.85887 0.11483 0.24925 1.00000
  As4 As 0.16221 0.26245 0.41683 1.00000
  As5 As 0.63009 0.45888 0.41318 1.00000
  As6 As 0.35887 0.88517 0.25075 1.00000
  As7 As 0.66221 0.73755 0.08317 1.00000
  As8 As 0.83779 0.73755 0.58317 1.00000
  As9 As 0.13009 0.54112 0.08682 1.00000
  As10 As 0.14113 0.88517 0.75075 1.00000
  As11 As 0.33779 0.26245 0.91683 1.00000
  As12 As 0.86991 0.45888 0.91318 1.00000
  S1 S 0.56003 0.32570 0.73404 1.00000
  S2 S 0.98073 0.29935 0.90888 1.00000
  S3 S 0.27964 0.65483 0.49229 1.00000
  S4 S 0.05662 0.35005 0.07301 1.00000
  S5 S 0.26890 0.37927 0.33146 1.00000
  S6 S 0.10652 0.05031 0.41797 1.00000
  S7 S 0.06003 0.67430 0.76596 1.00000
  S8 S 0.39348 0.05031 0.91797 1.00000
  S9 S 0.27029 0.46951 0.67455 1.00000
  S10 S 0.25681 0.79262 0.34025 1.00000
  S11 S 0.51927 0.29935 0.40888 1.00000
  S12 S 0.73434 0.02462 0.84159 1.00000
  S13 S 0.05559 0.07458 0.75304 1.00000
  S14 S 0.43997 0.67430 0.26596 1.00000
  S15 S 0.44441 0.07458 0.25304 1.00000
  S16 S 0.22036 0.65483 0.99229 1.00000
  S17 S 0.89348 0.94969 0.58203 1.00000
  S18 S 0.72036 0.34517 0.50771 1.00000
  S19 S 0.93997 0.32570 0.23404 1.00000
  S20 S 0.01927 0.70065 0.09112 1.00000
  S21 S 0.55662 0.64995 0.42699 1.00000
  S22 S 0.22971 0.46951 0.17455 1.00000
  S23 S 0.73110 0.62073 0.66854 1.00000
  S24 S 0.23434 0.97538 0.65841 1.00000
  S25 S 0.77029 0.53049 0.82545 1.00000
  S26 S 0.76890 0.62073 0.16854 1.00000
  S27 S 0.55624 0.57279 0.08042 1.00000
  S28 S 0.05624 0.42721 0.41958 1.00000
  S29 S 0.74319 0.20738 0.65975 1.00000
  S30 S 0.72656 0.78314 0.50130 1.00000
  S31 S 0.26566 0.97538 0.15841 1.00000
  S32 S 0.76566 0.02462 0.34159 1.00000
  S33 S 0.44376 0.42721 0.91958 1.00000
  S34 S 0.94376 0.57279 0.58042 1.00000
  S35 S 0.94338 0.64995 0.92699 1.00000
  S36 S 0.23110 0.37927 0.83146 1.00000
  S37 S 0.75681 0.20738 0.15975 1.00000
  S38 S 0.77964 0.34517 0.00771 1.00000
  S39 S 0.22656 0.21686 0.99870 1.00000
  S40 S 0.44338 0.35005 0.57301 1.00000
  S41 S 0.55559 0.92542 0.74696 1.00000
  S42 S 0.27344 0.21686 0.49870 1.00000
  S43 S 0.72971 0.53049 0.32545 1.00000
  S44 S 0.77344 0.78314 0.00130 1.00000
  S45 S 0.24319 0.79262 0.84025 1.00000
  S46 S 0.60652 0.94969 0.08203 1.00000
  S47 S 0.94441 0.92542 0.24696 1.00000
  S48 S 0.48073 0.70065 0.59112 1.00000

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