Sm13Mg2Si4B8O43

Alexandria ALEX

Alex-ID: agm010639028 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sm13Mg2Si4B8O43

Alex-ID

agm010639028

元素数

位点数

140

空间群

P2_1/m (#11)

晶系

monoclinic

体积

1,668.34

Å³

晶胞参数 a

15.9331

晶胞参数 b

9.2521

晶胞参数 c

11.7946

α 角

73.65

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

Sm13Mg2Si4B8O43

26.00 · 18.6%

4.00 · 2.9%

8.00 · 5.7%

16.00 · 11.4%

86.00 · 61.4%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-3.4648

eV/atom

校正后总能量

-1,190.8880

原始总能量

-1,130.4909

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

69.8743

总磁矩

1.4111

μB

其他信息

原型 ID

A2B4C8D13E43_0_spg11

分解产物

Mg2SiO4 Sm2SiO5 MgO8 Sm2Si2O7 SmBO3

计算时间

2024-08-27 03:51:12.645085

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: agm010639028).

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 agm010639028
data_agm010639028
_cell_length_a     15.93306
_cell_length_b     9.25212
_cell_length_c     11.79461
_cell_angle_alpha  73.64520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1668.34416
_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 0.62805 0.31892 0.14064 1.00000
  Sm2 Sm 0.12805 0.68108 0.85936 1.00000
  Sm3 Sm 0.37195 0.68108 0.85936 1.00000
  Sm4 Sm 0.87195 0.31892 0.14064 1.00000
  Sm5 Sm 0.36950 0.82222 0.14492 1.00000
  Sm6 Sm 0.86950 0.17778 0.85508 1.00000
  Sm7 Sm 0.63050 0.17778 0.85508 1.00000
  Sm8 Sm 0.13050 0.82222 0.14492 1.00000
  Sm9 Sm 0.25000 0.05108 0.86053 1.00000
  Sm10 Sm 0.75000 0.94892 0.13947 1.00000
  Sm11 Sm 0.25000 0.46244 0.15141 1.00000
  Sm12 Sm 0.75000 0.53756 0.84859 1.00000
  Sm13 Sm 0.42198 0.14152 0.30171 1.00000
  Sm14 Sm 0.92198 0.85848 0.69829 1.00000
  Sm15 Sm 0.57802 0.85848 0.69829 1.00000
  Sm16 Sm 0.07802 0.14152 0.30171 1.00000
  Sm17 Sm 0.41273 0.35926 0.71865 1.00000
  Sm18 Sm 0.91273 0.64074 0.28135 1.00000
  Sm19 Sm 0.58727 0.64074 0.28135 1.00000
  Sm20 Sm 0.08727 0.35926 0.71865 1.00000
  Sm21 Sm 0.39355 0.73670 0.50426 1.00000
  Sm22 Sm 0.89355 0.26330 0.49574 1.00000
  Sm23 Sm 0.60645 0.26330 0.49574 1.00000
  Sm24 Sm 0.10645 0.73670 0.50426 1.00000
  Sm25 Sm 0.25000 0.27220 0.51209 1.00000
  Sm26 Sm 0.75000 0.72780 0.48791 1.00000
  Mg1 Mg 0.41773 0.24560 0.00957 1.00000
  Mg2 Mg 0.91773 0.75440 0.99043 1.00000
  Mg3 Mg 0.58227 0.75440 0.99043 1.00000
  Mg4 Mg 0.08227 0.24560 0.00957 1.00000
  Si1 Si 0.40499 0.04345 0.61287 1.00000
  Si2 Si 0.90499 0.95655 0.38713 1.00000
  Si3 Si 0.59501 0.95655 0.38713 1.00000
  Si4 Si 0.09501 0.04345 0.61287 1.00000
  Si5 Si 0.41064 0.46577 0.37941 1.00000
  Si6 Si 0.91064 0.53423 0.62059 1.00000
  Si7 Si 0.58936 0.53423 0.62059 1.00000
  Si8 Si 0.08936 0.46577 0.37941 1.00000
  B1 B 0.53272 0.98990 0.11114 1.00000
  B2 B 0.03272 0.01010 0.88886 1.00000
  B3 B 0.46728 0.01010 0.88886 1.00000
  B4 B 0.96728 0.98990 0.11114 1.00000
  B5 B 0.46752 0.49200 0.11057 1.00000
  B6 B 0.96752 0.50800 0.88943 1.00000
  B7 B 0.53248 0.50800 0.88943 1.00000
  B8 B 0.03248 0.49200 0.11057 1.00000
  B9 B 0.25000 0.13900 0.12212 1.00000
  B10 B 0.75000 0.86100 0.87788 1.00000
  B11 B 0.25000 0.87011 0.36069 1.00000
  B12 B 0.75000 0.12989 0.63931 1.00000
  B13 B 0.25000 0.52728 0.68261 1.00000
  B14 B 0.75000 0.47272 0.31739 1.00000
  B15 B 0.25000 0.34914 0.90490 1.00000
  B16 B 0.75000 0.65086 0.09510 1.00000
  O1 O 0.41717 0.86048 0.67220 1.00000
  O2 O 0.91717 0.13952 0.32780 1.00000
  O3 O 0.58283 0.13952 0.32780 1.00000
  O4 O 0.08283 0.86048 0.67220 1.00000
  O5 O 0.47315 0.16181 0.88032 1.00000
  O6 O 0.97315 0.83819 0.11968 1.00000
  O7 O 0.52685 0.83819 0.11968 1.00000
  O8 O 0.02685 0.16181 0.88032 1.00000
  O9 O 0.39600 0.92426 0.92608 1.00000
  O10 O 0.89600 0.07574 0.07392 1.00000
  O11 O 0.60400 0.07574 0.07392 1.00000
  O12 O 0.10400 0.92426 0.92608 1.00000
  O13 O 0.42823 0.64778 0.32024 1.00000
  O14 O 0.92823 0.35222 0.67976 1.00000
  O15 O 0.57177 0.35222 0.67976 1.00000
  O16 O 0.07177 0.64778 0.32024 1.00000
  O17 O 0.32781 0.91879 0.31190 1.00000
  O18 O 0.82781 0.08121 0.68810 1.00000
  O19 O 0.67219 0.08121 0.68810 1.00000
  O20 O 0.17219 0.91879 0.31190 1.00000
  O21 O 0.47198 0.33668 0.13261 1.00000
  O22 O 0.97198 0.66332 0.86739 1.00000
  O23 O 0.52802 0.66332 0.86739 1.00000
  O24 O 0.02802 0.33668 0.13261 1.00000
  O25 O 0.60478 0.42319 0.92125 1.00000
  O26 O 0.10478 0.57681 0.07875 1.00000
  O27 O 0.39522 0.57681 0.07875 1.00000
  O28 O 0.89522 0.42319 0.92125 1.00000
  O29 O 0.45420 0.44518 0.88333 1.00000
  O30 O 0.95420 0.55482 0.11667 1.00000
  O31 O 0.54580 0.55482 0.11667 1.00000
  O32 O 0.04580 0.44518 0.88333 1.00000
  O33 O 0.25000 0.01641 0.07599 1.00000
  O34 O 0.75000 0.98359 0.92401 1.00000
  O35 O 0.45772 0.05105 0.13622 1.00000
  O36 O 0.95772 0.94895 0.86378 1.00000
  O37 O 0.54228 0.94895 0.86378 1.00000
  O38 O 0.04228 0.05105 0.13622 1.00000
  O39 O 0.34874 0.13361 0.68977 1.00000
  O40 O 0.84874 0.86639 0.31023 1.00000
  O41 O 0.65126 0.86639 0.31023 1.00000
  O42 O 0.15126 0.13361 0.68977 1.00000
  O43 O 0.32190 0.21332 0.14133 1.00000
  O44 O 0.82190 0.78668 0.85867 1.00000
  O45 O 0.67810 0.78668 0.85867 1.00000
  O46 O 0.17810 0.21332 0.14133 1.00000
  O47 O 0.67274 0.41064 0.30389 1.00000
  O48 O 0.17274 0.58936 0.69611 1.00000
  O49 O 0.32726 0.58936 0.69611 1.00000
  O50 O 0.82726 0.41064 0.30389 1.00000
  O51 O 0.33864 0.37627 0.32401 1.00000
  O52 O 0.83864 0.62373 0.67599 1.00000
  O53 O 0.66136 0.62373 0.67599 1.00000
  O54 O 0.16136 0.37627 0.32401 1.00000
  O55 O 0.25000 0.48254 0.93560 1.00000
  O56 O 0.75000 0.51746 0.06440 1.00000
  O57 O 0.32242 0.27363 0.88960 1.00000
  O58 O 0.82242 0.72637 0.11040 1.00000
  O59 O 0.67758 0.72637 0.11040 1.00000
  O60 O 0.17758 0.27363 0.88960 1.00000
  O61 O 0.37817 0.45238 0.51400 1.00000
  O62 O 0.87817 0.54762 0.48600 1.00000
  O63 O 0.62183 0.54762 0.48600 1.00000
  O64 O 0.12183 0.45238 0.51400 1.00000
  O65 O 0.50044 0.38534 0.37140 1.00000
  O66 O 0.00044 0.61466 0.62860 1.00000
  O67 O 0.49956 0.61466 0.62860 1.00000
  O68 O 0.99956 0.38534 0.37140 1.00000
  O69 O 0.50295 0.10151 0.59566 1.00000
  O70 O 0.00295 0.89849 0.40434 1.00000
  O71 O 0.49705 0.89849 0.40434 1.00000
  O72 O 0.99705 0.10151 0.59566 1.00000
  O73 O 0.25000 0.82577 0.80591 1.00000
  O74 O 0.75000 0.17423 0.19409 1.00000
  O75 O 0.25000 0.69009 0.18022 1.00000
  O76 O 0.75000 0.30991 0.81978 1.00000
  O77 O 0.25000 0.38611 0.66564 1.00000
  O78 O 0.75000 0.61389 0.33436 1.00000
  O79 O 0.35359 0.08283 0.48705 1.00000
  O80 O 0.85359 0.91717 0.51295 1.00000
  O81 O 0.64641 0.91717 0.51295 1.00000
  O82 O 0.14641 0.08283 0.48705 1.00000
  O83 O 0.25000 0.75919 0.46837 1.00000
  O84 O 0.75000 0.24081 0.53163 1.00000
  O85 O 0.75000 0.22339 0.05889 1.00000
  O86 O 0.25000 0.77661 0.94111 1.00000

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