Si
传统材料 TRAMP-ID: mp-1245242 · 空间群: P1 (#1)
基础信息
化学式
Si
MP-ID
mp-1245242
元素数
1
位点数
100
密度
2.4351
g/cm³
体积
1,915.22
ų
晶胞参数 a
12.4089
Å
晶胞参数 b
12.6814
Å
晶胞参数 c
12.6104
Å
α 角
100.58
°
β 角
97.77
°
γ 角
81.04
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.31691
eV/atom
能量/原子
-8.45685
eV/atom
凸包距离
0.3169
eV/atom
未修正能量
-5.1084
eV/atom
体积/原子
19.15
ų
c/a 比
1.0162
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Si · 1.000
元素家族
N/A
溶质分数
0.000
间隙分数
1.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.373
家族
Pure Metal
基质元素
Si · 1.000
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1245242
参考引用
The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-1245242, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40890494
_cell_length_b 12.68144231
_cell_length_c 12.61042510
_cell_angle_alpha 100.57689881
_cell_angle_beta 97.77001428
_cell_angle_gamma 81.03513706
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si100
_cell_volume 1915.22057266
_cell_formula_units_Z 100
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.10741590 0.92897358 0.48987046 1.0
Si Si1 1 0.07250490 0.43040674 0.54768075 1.0
Si Si2 1 0.34115849 0.40541743 0.69702304 1.0
Si Si3 1 0.66273768 0.34127785 0.73078018 1.0
Si Si4 1 0.22649202 0.00449643 0.39755873 1.0
Si Si5 1 0.42064090 0.06228509 0.20620509 1.0
Si Si6 1 0.89491607 0.63544797 0.78131884 1.0
Si Si7 1 0.66332989 0.02777760 0.62705427 1.0
Si Si8 1 0.21596282 0.69133626 0.71584105 1.0
Si Si9 1 0.61319604 0.37866152 0.55478787 1.0
Si Si10 1 0.78265403 0.32437399 0.47608638 1.0
Si Si11 1 0.93008507 0.02741934 0.46423009 1.0
Si Si12 1 0.69900643 0.96971341 0.93317123 1.0
Si Si13 1 0.47774809 0.82931637 0.77223173 1.0
Si Si14 1 0.32835063 0.71618396 0.03130209 1.0
Si Si15 1 0.69667730 0.10623258 0.39952046 1.0
Si Si16 1 0.34024514 0.40036650 0.49253960 1.0
Si Si17 1 0.37405162 0.27700598 0.82545803 1.0
Si Si18 1 0.51678543 0.16504724 0.12259697 1.0
Si Si19 1 0.07220518 0.51731581 0.01468705 1.0
Si Si20 1 0.41944944 0.09360698 0.76618842 1.0
Si Si21 1 0.85320364 0.99675667 0.06781192 1.0
Si Si22 1 0.88764785 0.46632094 0.47159614 1.0
Si Si23 1 0.88960304 0.77192083 0.56325264 1.0
Si Si24 1 0.26121598 0.13201815 0.56375065 1.0
Si Si25 1 0.50644748 0.75953293 0.01580485 1.0
Si Si26 1 0.84342731 0.18033771 0.90092101 1.0
Si Si27 1 0.11509440 0.00856637 0.06422030 1.0
Si Si28 1 0.96144876 0.95798181 0.24323211 1.0
Si Si29 1 0.38550879 0.52887892 0.99736739 1.0
Si Si30 1 0.05626342 0.81348807 0.66551009 1.0
Si Si31 1 0.34176495 0.74181966 0.46964131 1.0
Si Si32 1 0.57112080 0.26786636 0.85373625 1.0
Si Si33 1 0.98425051 0.68904026 0.09535817 1.0
Si Si34 1 0.96827329 0.37674086 0.02140667 1.0
Si Si35 1 0.80264463 0.19322827 0.09617380 1.0
Si Si36 1 0.14780272 0.73905689 0.43521243 1.0
Si Si37 1 0.19642191 0.78187224 0.89681949 1.0
Si Si38 1 0.66958944 0.81594160 0.80578253 1.0
Si Si39 1 0.71719052 0.58408569 0.14846052 1.0
Si Si40 1 0.55319243 0.51847843 0.30558795 1.0
Si Si41 1 0.68487858 0.17963796 0.23451416 1.0
Si Si42 1 0.41705163 0.91864019 0.94451564 1.0
Si Si43 1 0.35784381 0.84880323 0.34093222 1.0
Si Si44 1 0.50806573 0.71083226 0.20219257 1.0
Si Si45 1 0.40543880 0.88240299 0.60555765 1.0
Si Si46 1 0.95180597 0.20775555 0.45373959 1.0
Si Si47 1 0.83437402 0.76138909 0.37653886 1.0
Si Si48 1 0.88612347 0.99343897 0.79376492 1.0
Si Si49 1 0.92938264 0.31758584 0.17604396 1.0
Si Si50 1 0.65360076 0.50494344 0.85161349 1.0
Si Si51 1 0.16443297 0.38918135 0.39581941 1.0
Si Si52 1 0.50452223 0.08801407 0.39889507 1.0
Si Si53 1 0.74116516 0.66050964 0.87745987 1.0
Si Si54 1 0.46467812 0.04928475 0.57416259 1.0
Si Si55 1 0.78640820 0.71657059 0.06798142 1.0
Si Si56 1 0.94283566 0.62633846 0.25983777 1.0
Si Si57 1 0.09281165 0.25574056 0.59212679 1.0
Si Si58 1 0.25840288 0.44610652 0.06999961 1.0
Si Si59 1 0.54090149 0.90101400 0.16657609 1.0
Si Si60 1 0.71968653 0.84368031 0.63930593 1.0
Si Si61 1 0.51554641 0.06273999 0.94350058 1.0
Si Si62 1 0.01220968 0.31721174 0.75361992 1.0
Si Si63 1 0.65422213 0.32327406 0.03077687 1.0
Si Si64 1 0.83765492 0.47581138 0.27310392 1.0
Si Si65 1 0.77134155 0.44163052 0.00015853 1.0
Si Si66 1 0.04575710 0.06924231 0.89703585 1.0
Si Si67 1 0.65774448 0.69760978 0.36019548 1.0
Si Si68 1 0.28684965 0.07243725 0.04358196 1.0
Si Si69 1 0.08011719 0.79005193 0.25233639 1.0
Si Si70 1 0.41457937 0.66037969 0.72079871 1.0
Si Si71 1 0.04827158 0.25133908 0.31521288 1.0
Si Si72 1 0.03936760 0.83424073 0.00305500 1.0
Si Si73 1 0.68185118 0.09742771 0.81529867 1.0
Si Si74 1 0.55076705 0.49293239 0.11406784 1.0
Si Si75 1 0.10359707 0.06745627 0.25384281 1.0
Si Si76 1 0.54661129 0.87209037 0.35105100 1.0
Si Si77 1 0.70050491 0.37035770 0.30878322 1.0
Si Si78 1 0.39840809 0.55026490 0.41168450 1.0
Si Si79 1 0.83079344 0.61510361 0.59426168 1.0
Si Si80 1 0.26121439 0.00239332 0.68618164 1.0
Si Si81 1 0.06142633 0.00295686 0.67807824 1.0
Si Si82 1 0.04117197 0.50119362 0.82223730 1.0
Si Si83 1 0.26188960 0.73893829 0.20070387 1.0
Si Si84 1 0.48803238 0.28225811 0.42506057 1.0
Si Si85 1 0.16828498 0.51734952 0.70530346 1.0
Si Si86 1 0.64698308 0.68567503 0.54464462 1.0
Si Si87 1 0.52614426 0.56995189 0.57541769 1.0
Si Si88 1 0.80154150 0.93521627 0.32547824 1.0
Si Si89 1 0.27145499 0.25680623 0.97687437 1.0
Si Si90 1 0.45426887 0.52119521 0.82687050 1.0
Si Si91 1 0.84209197 0.24780602 0.73556000 1.0
Si Si92 1 0.11692630 0.56162128 0.34170285 1.0
Si Si93 1 0.50516459 0.32745216 0.25109935 1.0
Si Si94 1 0.26694719 0.56116195 0.24563330 1.0
Si Si95 1 0.08278593 0.24739895 0.91031833 1.0
Si Si96 1 0.84496950 0.07219796 0.62809159 1.0
Si Si97 1 0.95950267 0.81222790 0.81949224 1.0
Si Si98 1 0.72539034 0.90325161 0.13837740 1.0
Si Si99 1 0.22401121 0.95664533 0.85956349 1.0