Si
传统材料 TRAMP-ID: mp-1244990 · 空间群: P1 (#1)
基础信息
化学式
Si
MP-ID
mp-1244990
元素数
1
位点数
100
密度
2.6635
g/cm³
体积
1,750.97
ų
晶胞参数 a
12.6770
Å
晶胞参数 b
12.1820
Å
晶胞参数 c
12.2257
Å
α 角
80.76
°
β 角
104.33
°
γ 角
78.83
°
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
0.36627
eV/atom
能量/原子
-8.40749
eV/atom
凸包距离
0.3663
eV/atom
未修正能量
-5.0590
eV/atom
体积/原子
17.51
ų
c/a 比
0.9644
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-1244990
参考引用
The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-1244990, 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 12.67697625
_cell_length_b 12.18200854
_cell_length_c 12.22570930
_cell_angle_alpha 80.75985292
_cell_angle_beta 104.32595059
_cell_angle_gamma 78.83199162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si100
_cell_volume 1750.97284719
_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 0.27798844 0.06499344 0.18427782 1.0
Si Si1 1 0.18099966 0.64511156 0.43049691 1.0
Si Si2 1 0.37995240 0.19412205 0.10897196 1.0
Si Si3 1 0.65500346 0.31855935 0.34607659 1.0
Si Si4 1 0.80979808 0.54173349 0.02290520 1.0
Si Si5 1 0.15276783 0.70156617 0.61483955 1.0
Si Si6 1 0.54284012 0.00693368 0.76808946 1.0
Si Si7 1 0.12503345 0.51149940 0.63738192 1.0
Si Si8 1 0.63711633 0.82683421 0.60455260 1.0
Si Si9 1 0.68320196 0.74332517 0.96862091 1.0
Si Si10 1 0.32545355 0.94346428 0.91709285 1.0
Si Si11 1 0.94081600 0.32872679 0.66378674 1.0
Si Si12 1 0.24136946 0.29762538 0.61376620 1.0
Si Si13 1 0.80208038 0.26181353 0.10848262 1.0
Si Si14 1 0.57466734 0.99509036 0.96818214 1.0
Si Si15 1 0.25101007 0.88655743 0.73822593 1.0
Si Si16 1 0.07811046 0.63005746 0.88691154 1.0
Si Si17 1 0.60666477 0.13933207 0.40431642 1.0
Si Si18 1 0.71910227 0.05581904 0.77707635 1.0
Si Si19 1 0.51337073 0.83743782 0.05317905 1.0
Si Si20 1 0.98107673 0.73950827 0.69591672 1.0
Si Si21 1 0.48245826 0.86378905 0.67342633 1.0
Si Si22 1 0.00295177 0.62301583 0.21082928 1.0
Si Si23 1 0.34112020 0.89377565 0.12359087 1.0
Si Si24 1 0.48293199 0.67104081 0.75188962 1.0
Si Si25 1 0.85743768 0.64798270 0.57095228 1.0
Si Si26 1 0.71274736 0.42567369 0.91039271 1.0
Si Si27 1 0.44360602 0.74776317 0.40566027 1.0
Si Si28 1 0.67610897 0.27995955 0.79227741 1.0
Si Si29 1 0.25915154 0.06664993 0.62666584 1.0
Si Si30 1 0.64145467 0.66619797 0.51802517 1.0
Si Si31 1 0.09055948 0.85886848 0.13198633 1.0
Si Si32 1 0.43425109 0.11329065 0.43487718 1.0
Si Si33 1 0.99985832 0.45563924 0.34605604 1.0
Si Si34 1 0.07912946 0.05784173 0.13674741 1.0
Si Si35 1 0.76109589 0.75912432 0.80388755 1.0
Si Si36 1 0.06849598 0.36392823 0.04734606 1.0
Si Si37 1 0.05378594 0.00521803 0.67523922 1.0
Si Si38 1 0.03357770 0.97853684 0.34737936 1.0
Si Si39 1 0.12575012 0.18958718 0.98546749 1.0
Si Si40 1 0.87432590 0.16328544 0.61222979 1.0
Si Si41 1 0.36993041 0.64521679 0.55166079 1.0
Si Si42 1 0.43112040 0.94875582 0.35305958 1.0
Si Si43 1 0.12069499 0.18810246 0.68720045 1.0
Si Si44 1 0.55850152 0.91284084 0.23431224 1.0
Si Si45 1 0.64190543 0.47620853 0.43939703 1.0
Si Si46 1 0.32770850 0.45549859 0.66140345 1.0
Si Si47 1 0.65465290 0.06535736 0.23697642 1.0
Si Si48 1 0.73791574 0.37152964 0.63328153 1.0
Si Si49 1 0.41759999 0.15207542 0.61721570 1.0
Si Si50 1 0.84330229 0.83687115 0.45388764 1.0
Si Si51 1 0.79865554 0.13991394 0.96102320 1.0
Si Si52 1 0.69557131 0.74392328 0.34440239 1.0
Si Si53 1 0.72679980 0.96137258 0.52974368 1.0
Si Si54 1 0.84549961 0.22017358 0.40947819 1.0
Si Si55 1 0.20017041 0.35770813 0.40874735 1.0
Si Si56 1 0.68792399 0.57657007 0.26266594 1.0
Si Si57 1 0.53055302 0.40844291 0.16006892 1.0
Si Si58 1 0.38011770 0.69851048 0.22247801 1.0
Si Si59 1 0.95710858 0.63728930 0.00680066 1.0
Si Si60 1 0.63389433 0.53618272 0.70030879 1.0
Si Si61 1 0.22377594 0.61253992 0.22962185 1.0
Si Si62 1 0.57211536 0.35500139 0.99306681 1.0
Si Si63 1 0.96754454 0.12081647 0.90621028 1.0
Si Si64 1 0.09957545 0.45897332 0.82121078 1.0
Si Si65 1 0.38501294 0.44830527 0.86575891 1.0
Si Si66 1 0.94055989 0.39180535 0.84817555 1.0
Si Si67 1 0.49731445 0.31267703 0.65089531 1.0
Si Si68 1 0.16707157 0.08004411 0.42934843 1.0
Si Si69 1 0.21961520 0.48307011 0.08978417 1.0
Si Si70 1 0.38221360 0.34268446 0.21508391 1.0
Si Si71 1 0.58488225 0.59562043 0.95533266 1.0
Si Si72 1 0.77549404 0.95672177 0.03630847 1.0
Si Si73 1 0.54500812 0.16343178 0.04296151 1.0
Si Si74 1 0.26437715 0.64697537 0.97375378 1.0
Si Si75 1 0.95884788 0.48387446 0.52366522 1.0
Si Si76 1 0.99838815 0.24144429 0.16917873 1.0
Si Si77 1 0.81566254 0.86939392 0.24415028 1.0
Si Si78 1 0.81801444 0.57878603 0.75452383 1.0
Si Si79 1 0.48154642 0.47874863 0.50835190 1.0
Si Si80 1 0.30107253 0.67657426 0.78889093 1.0
Si Si81 1 0.29752744 0.87848022 0.54933403 1.0
Si Si82 1 0.02261112 0.88506790 0.53446399 1.0
Si Si83 1 0.84045417 0.10124695 0.27547199 1.0
Si Si84 1 0.92521992 0.84064102 0.99018523 1.0
Si Si85 1 0.50899575 0.61258617 0.12099845 1.0
Si Si86 1 0.24946251 0.14778706 0.87293853 1.0
Si Si87 1 0.81945784 0.43319013 0.20920339 1.0
Si Si88 1 0.84603008 0.90473243 0.73046190 1.0
Si Si89 1 0.02117822 0.79000031 0.29187744 1.0
Si Si90 1 0.79542009 0.69640887 0.17023494 1.0
Si Si91 1 0.24652988 0.20092900 0.31632612 1.0
Si Si92 1 0.19055404 0.83542081 0.98843714 1.0
Si Si93 1 0.27307995 0.35293816 0.95360259 1.0
Si Si94 1 0.34056220 0.44127414 0.36122152 1.0
Si Si95 1 0.22194869 0.82831961 0.35026666 1.0
Si Si96 1 0.01466130 0.94255568 0.85452166 1.0
Si Si97 1 0.38435290 0.25316906 0.81533512 1.0
Si Si98 1 0.67493228 0.19749624 0.60175700 1.0
Si Si99 1 0.01017191 0.25060278 0.36486834 1.0