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KCa3SmFe3(SiO3)8

Alexandria ALEX

Alex-ID: agm010368317 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
KCa3SmFe3(SiO3)8
Alex-ID
agm010368317
元素数
6
位点数
80
空间群
P2/c (#13)
晶系
monoclinic
体积
979.09
ų
晶胞参数 a
5.3499
Å
晶胞参数 b
18.7348
Å
晶胞参数 c
10.1872
Å
α 角
90.00
°
β 角
106.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KCa3SmFe3(SiO3)8
K
2.00 · 2.5%
Ca
6.00 · 7.5%
Sm
2.00 · 2.5%
Fe
6.00 · 7.5%
Si
16.00 · 20.0%
O
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-3.1064
eV/atom
校正后总能量
-647.7167
eV
原始总能量
-597.6088
eV

电子结构

间接带隙
3.2585
eV
直接带隙
3.2590
eV
费米能级态密度
0.0000
总磁矩
24.0000
μB

其他信息

原型 ID

ABC3D3E8F24_1_spg13

分解产物

K2Fe(Si2O5)2 Sm2Si2O7 Fe2SiO4 CaSiO3 SiO2

计算时间

2025-02-11 11:08:39

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: agm010368317).

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 agm010368317
data_agm010368317
_cell_length_a     5.34992
_cell_length_b     18.73481
_cell_length_c     10.18718
_cell_angle_alpha  90.00000
_cell_angle_beta   106.48487
_cell_angle_gamma  90.00000
_cell_volume       979.08641
_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 0.50000 0.46310 0.75000 1.00000
  K2 K 0.50000 0.53690 0.25000 1.00000
  Ca1 Ca 0.00000 0.73267 0.25000 1.00000
  Ca2 Ca 0.50000 0.97519 0.75000 1.00000
  Ca3 Ca 0.00000 0.21819 0.25000 1.00000
  Ca4 Ca 0.00000 0.78181 0.75000 1.00000
  Ca5 Ca 0.50000 0.02481 0.25000 1.00000
  Ca6 Ca 0.00000 0.26733 0.75000 1.00000
  Sm1 Sm 0.00000 0.42529 0.25000 1.00000
  Sm2 Sm 0.00000 0.57471 0.75000 1.00000
  Fe1 Fe 0.50000 0.68470 0.75000 1.00000
  Fe2 Fe 0.00000 0.92386 0.25000 1.00000
  Fe3 Fe 0.50000 0.83514 0.25000 1.00000
  Fe4 Fe 0.50000 0.16486 0.75000 1.00000
  Fe5 Fe 0.00000 0.07614 0.75000 1.00000
  Fe6 Fe 0.50000 0.31530 0.25000 1.00000
  Si1 Si 0.29935 0.83422 0.53591 1.00000
  Si2 Si 0.70065 0.83422 0.96409 1.00000
  Si3 Si 0.80027 0.07619 0.03694 1.00000
  Si4 Si 0.30608 0.68210 0.04055 1.00000
  Si5 Si 0.19973 0.07619 0.46306 1.00000
  Si6 Si 0.30608 0.31790 0.54055 1.00000
  Si7 Si 0.69392 0.68210 0.45945 1.00000
  Si8 Si 0.80027 0.92381 0.53694 1.00000
  Si9 Si 0.69392 0.31790 0.95945 1.00000
  Si10 Si 0.80141 0.59222 0.03673 1.00000
  Si11 Si 0.19973 0.92381 0.96306 1.00000
  Si12 Si 0.29935 0.16578 0.03591 1.00000
  Si13 Si 0.19859 0.59222 0.46327 1.00000
  Si14 Si 0.70065 0.16578 0.46409 1.00000
  Si15 Si 0.80141 0.40778 0.53673 1.00000
  Si16 Si 0.19859 0.40778 0.96327 1.00000
  O1 O 0.60565 0.64568 0.09846 1.00000
  O2 O 0.10239 0.88877 0.59697 1.00000
  O3 O 0.28246 0.76039 0.61333 1.00000
  O4 O 0.60208 0.13110 0.09681 1.00000
  O5 O 0.21466 0.83466 0.36965 1.00000
  O6 O 0.78534 0.83466 0.13035 1.00000
  O7 O 0.78672 0.00275 0.11603 1.00000
  O8 O 0.09675 0.36987 0.59504 1.00000
  O9 O 0.39435 0.64568 0.40154 1.00000
  O10 O 0.71754 0.76039 0.88667 1.00000
  O11 O 0.71554 0.07594 0.87053 1.00000
  O12 O 0.29362 0.75632 0.11716 1.00000
  O13 O 0.60208 0.86890 0.59681 1.00000
  O14 O 0.21948 0.68066 0.87348 1.00000
  O15 O 0.28446 0.07594 0.62947 1.00000
  O16 O 0.29362 0.24368 0.61716 1.00000
  O17 O 0.89761 0.88877 0.90303 1.00000
  O18 O 0.21328 0.00275 0.38397 1.00000
  O19 O 0.78052 0.68066 0.62652 1.00000
  O20 O 0.21948 0.31934 0.37348 1.00000
  O21 O 0.78672 0.99725 0.61603 1.00000
  O22 O 0.10239 0.11123 0.09697 1.00000
  O23 O 0.70638 0.75632 0.38284 1.00000
  O24 O 0.71554 0.92406 0.37053 1.00000
  O25 O 0.78052 0.31934 0.12652 1.00000
  O26 O 0.81483 0.51362 0.10183 1.00000
  O27 O 0.39792 0.13110 0.40319 1.00000
  O28 O 0.70638 0.24368 0.88284 1.00000
  O29 O 0.28446 0.92406 0.12947 1.00000
  O30 O 0.70488 0.59577 0.87113 1.00000
  O31 O 0.28246 0.23961 0.11333 1.00000
  O32 O 0.60565 0.35432 0.59846 1.00000
  O33 O 0.21328 0.99725 0.88397 1.00000
  O34 O 0.21466 0.16534 0.86965 1.00000
  O35 O 0.29512 0.59577 0.62887 1.00000
  O36 O 0.90325 0.36987 0.90496 1.00000
  O37 O 0.18517 0.51362 0.39817 1.00000
  O38 O 0.78534 0.16534 0.63035 1.00000
  O39 O 0.81483 0.48638 0.60183 1.00000
  O40 O 0.09675 0.63013 0.09504 1.00000
  O41 O 0.39792 0.86890 0.90319 1.00000
  O42 O 0.71754 0.23961 0.38667 1.00000
  O43 O 0.70488 0.40423 0.37113 1.00000
  O44 O 0.29512 0.40423 0.12887 1.00000
  O45 O 0.89761 0.11123 0.40303 1.00000
  O46 O 0.18517 0.48638 0.89817 1.00000
  O47 O 0.39435 0.35432 0.90154 1.00000
  O48 O 0.90325 0.63013 0.40496 1.00000
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