Si
弹性数据 ELAMP-ID: mp-971662 · 空间群: Pm-3n (#223)
基础信息
化学式
Si
MP-ID
mp-971662
元素数
1
位点数
46
密度
2.0332
g/cm³
体积
1,055.12
ų
晶胞参数 a
10.1805
Å
晶胞参数 b
10.1805
Å
晶胞参数 c
10.1805
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pm-3n
点群
m-3m
晶体系统
Cubic
布拉维格子
Cubic P
稳定性
否
堆积分数
0.5240
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.30 | 7.1987 | 7.7 | (1,1,0) |
| 17.42 | 5.0902 | 23.4 | (2,0,0) |
| 19.50 | 4.5528 | 100.0 | (2,1,0) |
| 21.38 | 4.1562 | 67.9 | (2,1,1) |
| 27.71 | 3.2193 | 2.9 | (3,1,0) |
| 30.42 | 2.9389 | 31.5 | (2,2,2) |
| 31.69 | 2.8236 | 23.9 | (3,2,0) |
| 32.92 | 2.7208 | 83.0 | (3,2,1) |
| 35.26 | 2.5451 | 2.9 | (4,0,0) |
| 36.39 | 2.4691 | 33.9 | (4,1,0) |
| 37.48 | 2.3996 | 18.1 | (3,3,0) |
| 40.61 | 2.2216 | 31.5 | (4,2,1) |
| 41.61 | 2.1705 | 13.8 | (3,3,2) |
| 43.55 | 2.0781 | 1.4 | (4,2,2) |
| 44.50 | 2.0361 | 4.4 | (4,3,0) |
| 45.43 | 1.9966 | 2.6 | (5,1,0) |
| 48.13 | 1.8905 | 23.2 | (5,2,0) |
| 49.01 | 1.8587 | 3.7 | (5,2,1) |
| 52.41 | 1.7459 | 83.6 | (5,3,0) |
| 53.23 | 1.7208 | 28.0 | (5,3,1) |
| 54.05 | 1.6967 | 21.8 | (6,0,0) |
| 54.85 | 1.6737 | 11.3 | (6,1,0) |
| 55.65 | 1.6515 | 44.3 | (5,3,2) |
| 57.23 | 1.6097 | 10.7 | (6,2,0) |
能量属性
形成能/原子
0.09185
eV/atom
能量/原子
-8.68191
eV/atom
凸包距离
0.0919
eV/atom
未修正能量
-8.6819
eV/atom
体积/原子
22.94
ų
c/a 比
-
电子属性
金属性
非金属
带隙
1.309
eV
直接带隙
否
导带底 CBM
N/A
eV
磁性属性
磁性
是
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
体积模量 KVRH
75.910
GPa
剪切模量 GVRH
45.957
GPa
杨氏模量 E
114.720
GPa
泊松比 ν
0.248
Pugh 比 K/G
1.652
维氏硬度估算
7.435
GPa
韧性
Ductile
各向异性
0.012
拉梅 λ
45.272
GPa
特征分析
组成概览
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
Metalloid-Nonmetal
溶质分数
0.000
间隙分数
1.000
弹性数据特征
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0120
均匀泊松比 ν
0.2480
Debye 温度
552.8
K
声速
5,277.0
m/s
均匀度
0.2480
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-971662
参考引用
The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-971662, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
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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 10.18046007
_cell_length_b 10.18046007
_cell_length_c 10.18046007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si46
_cell_volume 1055.12087294
_cell_formula_units_Z 46
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 0.00000000 0.88288043 0.30796247 1.0
Si Si1 1 -0.00000000 0.11711957 0.69203753 1.0
Si Si2 1 -0.00000000 0.11711957 0.30796247 1.0
Si Si3 1 0.00000000 0.88288043 0.69203753 1.0
Si Si4 1 0.30796247 0.00000000 0.88288043 1.0
Si Si5 1 0.38288043 0.50000000 0.19203753 1.0
Si Si6 1 0.69203753 0.00000000 0.11711957 1.0
Si Si7 1 0.61711957 0.50000000 0.80796247 1.0
Si Si8 1 0.30796247 0.00000000 0.11711957 1.0
Si Si9 1 0.61711957 0.50000000 0.19203753 1.0
Si Si10 1 0.69203753 0.00000000 0.88288043 1.0
Si Si11 1 0.38288043 0.50000000 0.80796247 1.0
Si Si12 1 0.88288043 0.30796247 -0.00000000 1.0
Si Si13 1 0.50000000 0.80796247 0.61711957 1.0
Si Si14 1 0.11711957 0.69203753 -0.00000000 1.0
Si Si15 1 0.50000000 0.19203753 0.38288043 1.0
Si Si16 1 0.88288043 0.69203753 -0.00000000 1.0
Si Si17 1 0.50000000 0.19203753 0.61711957 1.0
Si Si18 1 0.11711957 0.30796247 -0.00000000 1.0
Si Si19 1 0.50000000 0.80796247 0.38288043 1.0
Si Si20 1 0.19203753 0.38288043 0.50000000 1.0
Si Si21 1 0.80796247 0.61711957 0.50000000 1.0
Si Si22 1 0.19203753 0.61711957 0.50000000 1.0
Si Si23 1 0.80796247 0.38288043 0.50000000 1.0
Si Si24 1 0.25000000 0.50000000 -0.00000000 1.0
Si Si25 1 0.75000000 0.50000000 -0.00000000 1.0
Si Si26 1 -0.00000000 0.25000000 0.50000000 1.0
Si Si27 1 0.00000000 0.75000000 0.50000000 1.0
Si Si28 1 0.50000000 0.00000000 0.25000000 1.0
Si Si29 1 0.50000000 0.00000000 0.75000000 1.0
Si Si30 1 0.81633162 0.81633162 0.81633162 1.0
Si Si31 1 0.18366838 0.18366838 0.18366838 1.0
Si Si32 1 0.18366838 0.18366838 0.81633162 1.0
Si Si33 1 0.18366838 0.81633162 0.18366838 1.0
Si Si34 1 0.31633162 0.31633162 0.68366838 1.0
Si Si35 1 0.81633162 0.81633162 0.18366838 1.0
Si Si36 1 0.81633162 0.18366838 0.81633162 1.0
Si Si37 1 0.68366838 0.68366838 0.31633162 1.0
Si Si38 1 0.81633162 0.18366838 0.18366838 1.0
Si Si39 1 0.68366838 0.68366838 0.68366838 1.0
Si Si40 1 0.18366838 0.81633162 0.81633162 1.0
Si Si41 1 0.31633162 0.31633162 0.31633162 1.0
Si Si42 1 0.31633162 0.68366838 0.31633162 1.0
Si Si43 1 0.68366838 0.31633162 0.68366838 1.0
Si Si44 1 0.68366838 0.31633162 0.31633162 1.0
Si Si45 1 0.31633162 0.68366838 0.68366838 1.0
