Rb7Sm2(P2S7)3

Alexandria ALEX

Alex-ID: agm009696311 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb7Sm2(P2S7)3

Alex-ID

agm009696311

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,196.64

Å³

晶胞参数 a

11.8093

晶胞参数 b

11.5633

晶胞参数 c

16.5053

α 角

86.90

β 角

77.61

γ 角

87.26

组成

元素组成（原子分数）

组成信息

化学式

Rb7Sm2(P2S7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

能量与稳定性

凸包上方能量

0.0204

eV/atom

形成能

-1.3230

eV/atom

校正后总能量

-365.9682

原始总能量

-338.1029

电子结构

间接带隙

1.8899

直接带隙

1.8944

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C7D21_0_spg2

分解产物

RbPS3 Rb3Sm(PS4)2 Rb2SmP2S7

计算时间

2025-02-04 07:07:09.196451

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: agm009696311).

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 agm009696311
data_agm009696311
_cell_length_a     11.80934
_cell_length_b     11.56327
_cell_length_c     16.50527
_cell_angle_alpha  86.89640
_cell_angle_beta   77.60967
_cell_angle_gamma  87.26335
_cell_volume       2196.63594
_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
  Rb1 Rb 0.51966 0.99521 0.19439 1.00000
  Rb2 Rb 0.42056 0.83250 0.58690 1.00000
  Rb3 Rb 0.09087 0.16419 0.89614 1.00000
  Rb4 Rb 0.65855 0.30397 0.97569 1.00000
  Rb5 Rb 0.98281 0.99505 0.65926 1.00000
  Rb6 Rb 0.25827 0.51089 0.75198 1.00000
  Rb7 Rb 0.57940 0.16747 0.41307 1.00000
  Rb8 Rb 0.74174 0.48913 0.24801 1.00000
  Rb9 Rb 0.69394 0.33978 0.65812 1.00000
  Rb10 Rb 0.34151 0.69606 0.02433 1.00000
  Rb11 Rb 0.90917 0.83579 0.10385 1.00000
  Rb12 Rb 0.01716 0.00495 0.34072 1.00000
  Rb13 Rb 0.48034 0.00475 0.80563 1.00000
  Rb14 Rb 0.30600 0.66022 0.34187 1.00000
  Sm1 Sm 0.16753 0.36296 0.52320 1.00000
  Sm2 Sm 0.12468 0.33102 0.14881 1.00000
  Sm3 Sm 0.87533 0.66900 0.85119 1.00000
  Sm4 Sm 0.83246 0.63702 0.47680 1.00000
  P1 P 0.61463 0.65675 0.75269 1.00000
  P2 P 0.22202 0.01970 0.10015 1.00000
  P3 P 0.41536 0.22860 0.65026 1.00000
  P4 P 0.91503 0.46443 0.99733 1.00000
  P5 P 0.38538 0.34326 0.24733 1.00000
  P6 P 0.05623 0.64563 0.59830 1.00000
  P7 P 0.75461 0.85476 0.34659 1.00000
  P8 P 0.94376 0.35438 0.40170 1.00000
  P9 P 0.08499 0.53561 0.00266 1.00000
  P10 P 0.58461 0.77139 0.34974 1.00000
  P11 P 0.24538 0.14522 0.65340 1.00000
  P12 P 0.77800 0.98030 0.89984 1.00000
  S1 S 0.95454 0.50445 0.60670 1.00000
  S2 S 0.77484 0.40578 0.45068 1.00000
  S3 S 0.40831 0.36560 0.56732 1.00000
  S4 S 0.24484 0.11714 0.53264 1.00000
  S5 S 0.94140 0.28920 0.28842 1.00000
  S6 S 0.99411 0.77377 0.52627 1.00000
  S7 S 0.54826 0.30081 0.19208 1.00000
  S8 S 0.58428 0.72264 0.23357 1.00000
  S9 S 0.22514 0.59419 0.54932 1.00000
  S10 S 0.45630 0.89171 0.38873 1.00000
  S11 S 0.24577 0.89455 0.18370 1.00000
  S12 S 0.36767 0.35837 0.37061 1.00000
  S13 S 0.30148 0.46737 0.18652 1.00000
  S14 S 0.75517 0.88284 0.46735 1.00000
  S15 S 0.06052 0.09666 0.12205 1.00000
  S16 S 0.45174 0.69918 0.80796 1.00000
  S17 S 0.67031 0.83103 0.88832 1.00000
  S18 S 0.05860 0.71081 0.71158 1.00000
  S19 S 0.10418 0.67285 0.92076 1.00000
  S20 S 0.11858 0.27275 0.69022 1.00000
  S21 S 0.71523 0.01414 0.01843 1.00000
  S22 S 0.79468 0.59754 0.02337 1.00000
  S23 S 0.41567 0.27733 0.76644 1.00000
  S24 S 0.93950 0.90335 0.87793 1.00000
  S25 S 0.76929 0.99697 0.26987 1.00000
  S26 S 0.69853 0.53263 0.81348 1.00000
  S27 S 0.32969 0.16900 0.11170 1.00000
  S28 S 0.20533 0.40248 0.97663 1.00000
  S29 S 0.59167 0.63440 0.43268 1.00000
  S30 S 0.72107 0.80912 0.75957 1.00000
  S31 S 0.23071 0.00301 0.73011 1.00000
  S32 S 0.04542 0.49557 0.39330 1.00000
  S33 S 0.27892 0.19090 0.24044 1.00000
  S34 S 0.93167 0.42564 0.87610 1.00000
  S35 S 0.89585 0.32718 0.07924 1.00000
  S36 S 0.54370 0.10830 0.61127 1.00000
  S37 S 0.28483 0.98583 0.98157 1.00000
  S38 S 0.75425 0.10546 0.81629 1.00000
  S39 S 0.06833 0.57438 0.12390 1.00000
  S40 S 0.63236 0.64164 0.62941 1.00000
  S41 S 0.00589 0.22624 0.47371 1.00000
  S42 S 0.88141 0.72722 0.30976 1.00000

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