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Si4P4Ru

弹性数据 ELA

MP-ID: mp-14983 · 空间群: P1 (#1)

基础信息

化学式
Si4P4Ru
MP-ID
mp-14983
元素数
3
位点数
9
密度
3.7073
g/cm³
体积
151.08
ų
晶胞参数 a
4.9492
Å
晶胞参数 b
5.6461
Å
晶胞参数 c
6.1759
Å
α 角
85.54
°
β 角
68.27
°
γ 角
70.68
°
空间群
P1
点群
1
晶体系统
Triclinic
布拉维格子
Triclinic P
稳定性
是
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)
2θd (Å)Ihkl
15.47 5.7294 43.1 (0,0,1)
16.66 5.3212 51.2 (0,1,0)
20.43 4.3461 20.6 (1,0,0)
20.64 4.3036 16.5 (1,0,1)
21.78 4.0807 23.9 (1,1,0)
22.21 4.0021 15.6 (0,1,-1)
22.57 3.9390 39.9 (1,1,1)
23.39 3.8034 23.5 (0,1,1)
30.01 2.9772 2.8 (1,0,-1)
30.20 2.9595 1.6 (1,-1,1)
30.44 2.9365 100.0 (1,0,2)
30.51 2.9302 96.9 (1,-1,0)
30.52 2.9287 99.1 (1,1,-1)
31.22 2.8647 3.4 (0,0,2)
32.25 2.7759 15.7 (1,1,2)
33.26 2.6939 22.9 (1,2,0)
33.69 2.6606 15.0 (0,2,0)
34.21 2.6212 13.5 (1,2,1)
36.37 2.4703 2.5 (0,1,2)
36.50 2.4615 2.3 (0,2,-1)
36.57 2.4569 2.8 (2,1,1)
38.01 2.3674 25.6 (0,2,1)
38.15 2.3590 6.8 (1,-1,-1)
39.34 2.2901 10.7 (2,1,0)
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能量属性

形成能/原子
-0.40107
eV/atom
能量/原子
-11.12639
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.1264
eV/atom
体积/原子
16.79
ų
c/a 比
-

电子属性

金属性
非金属
带隙
1.458
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
119.975
GPa
剪切模量 GVRH
86.833
GPa
杨氏模量 E
209.868
GPa
泊松比 ν
0.208
Pugh 比 K/G
1.382
维氏硬度估算
15.659
GPa
韧性
Ductile
各向异性
0.580
拉梅 λ
62.086
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 · 0.444
元素家族
Metalloid-Nonmetal
溶质分数
0.556
间隙分数
0.889

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.5800
均匀泊松比 ν
0.2080
Debye 温度
621.6
K
声速
5,347.8
m/s
均匀度
0.2080

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-14983
参考引用

The crystal structure and related material properties of Si4P4Ru were obtained from the Materials Project database (MP-ID: mp-14983, 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.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Si4P4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94923406
_cell_length_b   5.64607356
_cell_length_c   6.17584892
_cell_angle_alpha   85.53879648
_cell_angle_beta   68.26744556
_cell_angle_gamma   70.67927682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4P4Ru
_chemical_formula_sum   'Si4 P4 Ru1'
_cell_volume   151.08453488
_cell_formula_units_Z   1
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  0.67010017  0.77515135  0.22655648  1.0
  Si  Si1  1  0.23688997  0.34377057  0.43246126  1.0
  Si  Si2  1  0.35987100  0.59440498  0.88025308  1.0
  Si  Si3  1  0.84394261  0.97223578  0.68908969  1.0
  P  P4  1  0.16053447  0.01624026  0.31931302  1.0
  P  P5  1  0.61985063  0.41151238  0.12327760  1.0
  P  P6  1  0.76736900  0.64244519  0.56337052  1.0
  P  P7  1  0.34202505  0.22789438  0.75796273  1.0
  Ru  Ru8  1  -0.00068190  -0.00185489  0.99921661  1.0
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