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ThSiO4

弹性数据 ELA

MP-ID: mp-5836 · 空间群: I4_1/amd (#141)

基础信息

化学式
ThSiO4
MP-ID
mp-5836
元素数
3
位点数
12
密度
6.6610
g/cm³
体积
161.60
ų
晶胞参数 a
5.9617
Å
晶胞参数 b
5.9617
Å
晶胞参数 c
5.9617
Å
α 角
106.40
°
β 角
106.40
°
γ 角
115.80
°
空间群
I4_1/amd
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
是
堆积分数
0.7400

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
18.72 4.7397 90.3 (1,0,-1)
24.93 3.5711 100.0 (1,-1,1)
31.36 2.8522 43.0 (2,-1,0)
33.39 2.6837 75.3 (1,1,-2)
35.55 2.5252 25.4 (0,0,2)
37.97 2.3699 1.5 (2,0,-2)
40.48 2.2286 24.8 (2,-1,-2)
44.75 2.0253 17.3 (2,1,-2)
48.13 1.8907 12.9 (1,0,-3)
48.13 1.8907 12.9 (3,-2,-1)
49.57 1.8390 60.3 (2,0,-3)
51.16 1.7856 7.6 (2,-2,2)
51.16 1.7856 7.6 (2,-2,-2)
51.90 1.7617 14.6 (2,1,-3)
54.95 1.6709 10.5 (3,-2,1)
57.73 1.5971 11.2 (1,-1,3)
57.73 1.5971 3.7 (3,-3,-1)
58.25 1.5840 3.5 (2,2,-2)
58.41 1.5799 5.3 (3,0,-3)
62.47 1.4866 8.6 (1,1,-4)
62.47 1.4866 8.6 (4,-2,-1)
64.34 1.4479 3.2 (1,3,-3)
64.34 1.4479 9.5 (3,1,-3)
64.49 1.4448 3.8 (2,1,-4)
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能量属性

形成能/原子
-3.82633
eV/atom
能量/原子
-9.26484
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.3425
eV/atom
体积/原子
13.47
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
4.866
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
162.659
GPa
剪切模量 GVRH
58.134
GPa
杨氏模量 E
155.837
GPa
泊松比 ν
0.340
Pugh 比 K/G
2.798
维氏硬度估算
3.463
GPa
韧性
Brittle
各向异性
3.269
拉梅 λ
123.903
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
O · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
间隙分数
0.167

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
3.2690
均匀泊松比 ν
0.3400
Debye 温度
937.8
K
声速
3,317.2
m/s
均匀度
0.3400

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-5836
参考引用

The crystal structure and related material properties of ThSiO4 were obtained from the Materials Project database (MP-ID: mp-5836, 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_ThSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96167707
_cell_length_b   5.96167732
_cell_length_c   5.96167787
_cell_angle_alpha   106.40151089
_cell_angle_beta   106.40150066
_cell_angle_gamma   115.80226390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiO4
_chemical_formula_sum   'Th2 Si2 O8'
_cell_volume   161.60125464
_cell_formula_units_Z   2
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
  Th  Th0  1  0.62500000  0.37500000  0.25000000  1.0
  Th  Th1  1  0.37500000  0.62500000  0.75000000  1.0
  Si  Si2  1  0.12500000  0.87500000  0.25000000  1.0
  Si  Si3  1  0.87500000  0.12500000  0.75000000  1.0
  O  O4  1  0.13632453  0.70985468  0.42646986  1.0
  O  O5  1  0.70985468  0.78338582  0.57353014  1.0
  O  O6  1  0.70985468  0.13632453  0.92646986  1.0
  O  O7  1  0.78338582  0.70985468  0.07353014  1.0
  O  O8  1  0.29014532  0.86367547  0.07353014  1.0
  O  O9  1  0.21661418  0.29014532  0.92646986  1.0
  O  O10  1  0.86367547  0.29014532  0.57353014  1.0
  O  O11  1  0.29014532  0.21661418  0.42646986  1.0
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