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Sr4P2O

弹性数据 ELA

MP-ID: mp-8298 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr4P2O
MP-ID
mp-8298
元素数
3
位点数
7
密度
3.8380
g/cm³
体积
185.36
ų
晶胞参数 a
4.8143
Å
晶胞参数 b
4.8143
Å
晶胞参数 c
8.6920
Å
α 角
106.08
°
β 角
106.08
°
γ 角
90.00
°
空间群
I4/mmm
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
11.06 7.9977 21.3 (0,0,1)
19.25 4.6100 10.5 (1,0,0)
22.23 3.9988 3.7 (0,0,2)
24.92 3.5732 5.1 (1,0,1)
24.92 3.5732 15.2 (1,0,-2)
26.18 3.4042 5.7 (1,-1,0)
28.50 3.1323 100.0 (1,-1,1)
33.62 2.6659 32.5 (0,0,3)
33.64 2.6645 12.7 (1,0,2)
33.64 2.6645 12.7 (1,0,-3)
34.60 2.5921 30.4 (1,-1,2)
34.60 2.5921 30.4 (1,1,-3)
37.36 2.4071 30.4 (2,0,-1)
37.36 2.4071 30.4 (0,2,-1)
39.08 2.3050 2.9 (2,0,-2)
42.36 2.1338 2.5 (2,1,-1)
43.90 2.0623 1.3 (2,0,-3)
45.43 1.9964 3.4 (2,-1,1)
45.43 1.9964 5.7 (2,-1,-2)
51.13 1.7866 9.5 (2,0,2)
51.13 1.7866 9.5 (0,2,-4)
51.13 1.7866 19.0 (2,0,-4)
51.14 1.7862 5.4 (2,-1,2)
51.14 1.7862 9.1 (2,1,-4)
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能量属性

形成能/原子
-1.63379
eV/atom
能量/原子
-4.85503
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-13.8248
eV/atom
体积/原子
26.48
ų
c/a 比
1.8055

电子属性

金属性
非金属
带隙
1.213
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
50.236
GPa
剪切模量 GVRH
33.556
GPa
杨氏模量 E
82.336
GPa
泊松比 ν
0.227
Pugh 比 K/G
1.497
维氏硬度估算
6.740
GPa
韧性
Ductile
各向异性
0.200
拉梅 λ
27.865
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
Sr · 0.571
元素家族
Alkali-AlkEarth
溶质分数
0.429
间隙分数
0.286

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.2000
均匀泊松比 ν
0.2270
Debye 温度
622.9
K
声速
3,274.0
m/s
均匀度
0.2270

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-8298
参考引用

The crystal structure and related material properties of Sr4P2O were obtained from the Materials Project database (MP-ID: mp-8298, 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_Sr4P2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81425609
_cell_length_b   4.81425522
_cell_length_c   8.69203954
_cell_angle_alpha   106.07734843
_cell_angle_beta   106.07733545
_cell_angle_gamma   90.00000297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4P2O
_chemical_formula_sum   'Sr4 P2 O1'
_cell_volume   185.36289597
_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
  Sr  Sr0  1  0.67506105  0.67506105  0.35012309  1.0
  Sr  Sr1  1  0.32493895  0.32493895  0.64987691  1.0
  Sr  Sr2  1  0.00000000  0.50000000  0.00000000  1.0
  Sr  Sr3  1  0.50000000  0.00000000  0.00000000  1.0
  P  P4  1  0.86494251  0.86494251  0.72988703  1.0
  P  P5  1  0.13505749  0.13505749  0.27011297  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
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