导航

HEAS Data Platform · 材料科学计算数据库

SmP5O14

Alexandria ALEX

Alex-ID: agm005291101 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
SmP5O14
Alex-ID
agm005291101
元素数
3
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,061.36
ų
晶胞参数 a
9.1015
Å
晶胞参数 b
8.8862
Å
晶胞参数 c
13.1230
Å
α 角
89.79
°
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
SmP5O14
Sm
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-2.8252
eV/atom
校正后总能量
-630.7659
eV
原始总能量
-591.4377
eV

电子结构

间接带隙
5.4272
eV
直接带隙
5.4272
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C14_0_spg53

分解产物

SmP5O14

计算时间

2023-02-24 11:07:48.282276

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: agm005291101).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005291101
data_agm005291101
_cell_length_a     9.10153
_cell_length_b     8.88622
_cell_length_c     13.12298
_cell_angle_alpha  89.78662
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1061.35574
_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
  Sm1 Sm 0.31192 0.72171 0.49941 1.00000
  Sm2 Sm 0.81192 0.27829 0.00059 1.00000
  Sm3 Sm 0.68808 0.27829 0.50059 1.00000
  Sm4 Sm 0.18808 0.72171 0.99941 1.00000
  P1 P 0.00142 0.99689 0.17358 1.00000
  P2 P 0.50142 0.00311 0.32642 1.00000
  P3 P 0.99858 0.00311 0.82642 1.00000
  P4 P 0.49858 0.99689 0.67358 1.00000
  P5 P 0.00228 0.49629 0.20157 1.00000
  P6 P 0.50228 0.50371 0.29843 1.00000
  P7 P 0.99772 0.50371 0.79843 1.00000
  P8 P 0.49772 0.49629 0.70157 1.00000
  P9 P 0.95330 0.75837 0.33555 1.00000
  P10 P 0.45330 0.24163 0.16445 1.00000
  P11 P 0.04670 0.24163 0.66445 1.00000
  P12 P 0.54670 0.75837 0.83555 1.00000
  P13 P 0.04905 0.23351 0.33598 1.00000
  P14 P 0.54905 0.76649 0.16402 1.00000
  P15 P 0.95095 0.76649 0.66402 1.00000
  P16 P 0.45095 0.23351 0.83598 1.00000
  P17 P 0.25460 0.31663 0.50006 1.00000
  P18 P 0.75460 0.68337 0.99994 1.00000
  P19 P 0.74540 0.68337 0.49994 1.00000
  P20 P 0.24540 0.31663 0.00006 1.00000
  O1 O 0.12056 0.91955 0.11622 1.00000
  O2 O 0.62056 0.08045 0.38378 1.00000
  O3 O 0.87944 0.08045 0.88378 1.00000
  O4 O 0.37944 0.91955 0.61622 1.00000
  O5 O 0.11564 0.58671 0.14746 1.00000
  O6 O 0.61564 0.41329 0.35254 1.00000
  O7 O 0.88436 0.41329 0.85254 1.00000
  O8 O 0.38436 0.58671 0.64746 1.00000
  O9 O 0.88360 0.08180 0.11968 1.00000
  O10 O 0.38360 0.91820 0.38032 1.00000
  O11 O 0.11640 0.91820 0.88032 1.00000
  O12 O 0.61640 0.08180 0.61968 1.00000
  O13 O 0.88434 0.41178 0.14832 1.00000
  O14 O 0.38434 0.58822 0.35168 1.00000
  O15 O 0.11566 0.58822 0.85168 1.00000
  O16 O 0.61566 0.41178 0.64832 1.00000
  O17 O 0.91931 0.87759 0.24942 1.00000
  O18 O 0.41931 0.12241 0.25058 1.00000
  O19 O 0.08069 0.12241 0.75058 1.00000
  O20 O 0.08166 0.10270 0.25824 1.00000
  O21 O 0.58069 0.87759 0.74942 1.00000
  O22 O 0.42026 0.39914 0.21471 1.00000
  O23 O 0.07974 0.39914 0.71471 1.00000
  O24 O 0.57974 0.60086 0.78529 1.00000
  O25 O 0.18949 0.47056 0.49767 1.00000
  O26 O 0.68949 0.52944 0.00233 1.00000
  O27 O 0.81051 0.52944 0.50233 1.00000
  O28 O 0.31051 0.47056 0.99767 1.00000
  O29 O 0.08473 0.28775 0.00012 1.00000
  O30 O 0.58473 0.71225 0.49988 1.00000
  O31 O 0.91527 0.71225 0.99988 1.00000
  O32 O 0.41527 0.28775 0.50012 1.00000
  O33 O 0.31409 0.21321 0.90819 1.00000
  O34 O 0.81409 0.78679 0.59181 1.00000
  O35 O 0.68591 0.78679 0.09181 1.00000
  O36 O 0.18591 0.21321 0.40819 1.00000
  O37 O 0.40403 0.77359 0.88815 1.00000
  O38 O 0.90403 0.22641 0.61185 1.00000
  O39 O 0.59597 0.22641 0.11185 1.00000
  O40 O 0.09597 0.77359 0.38815 1.00000
  O41 O 0.59625 0.23124 0.88594 1.00000
  O42 O 0.09625 0.76876 0.61406 1.00000
  O43 O 0.40375 0.76876 0.11406 1.00000
  O44 O 0.90375 0.23124 0.38594 1.00000
  O45 O 0.31252 0.21965 0.09618 1.00000
  O46 O 0.81252 0.78035 0.40382 1.00000
  O47 O 0.68748 0.78035 0.90382 1.00000
  O48 O 0.18748 0.21965 0.59618 1.00000
  O49 O 0.40857 0.38257 0.77653 1.00000
  O50 O 0.90857 0.61743 0.72347 1.00000
  O51 O 0.59143 0.61743 0.22347 1.00000
  O52 O 0.09143 0.38257 0.27653 1.00000
  O53 O 0.41834 0.10270 0.75824 1.00000
  O54 O 0.91834 0.89730 0.74176 1.00000
  O55 O 0.58166 0.89730 0.24176 1.00000
  O56 O 0.92026 0.60086 0.28529 1.00000
获取直接链接