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Sr2HfO4

弹性数据 ELA

MP-ID: mp-768305 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr2HfO4
MP-ID
mp-768305
元素数
3
位点数
7
密度
6.5433
g/cm³
体积
106.01
ų
晶胞参数 a
6.9951
Å
晶胞参数 b
6.9951
Å
晶胞参数 c
6.9951
Å
α 角
146.10
°
β 角
146.10
°
γ 角
48.70
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
否
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
13.90 6.3729 35.9 (1,1,-1)
22.89 3.8845 16.4 (1,0,-1)
30.38 2.9423 100.0 (2,1,-2)
31.01 2.8840 62.8 (1,-1,0)
34.12 2.6275 4.7 (2,0,-1)
41.79 2.1617 18.7 (3,2,-3)
42.56 2.1243 14.5 (3,3,-3)
44.42 2.0393 32.1 (1,-1,1)
46.77 1.9423 6.7 (2,0,-2)
50.55 1.8056 3.9 (2,-1,-1)
53.58 1.7104 20.4 (4,2,-3)
54.77 1.6761 39.7 (3,0,-2)
57.88 1.5932 3.1 (4,4,-4)
62.63 1.4834 11.1 (4,1,-3)
63.21 1.4711 16.9 (4,2,-4)
64.64 1.4420 10.0 (2,-2,0)
66.48 1.4064 2.3 (3,-1,-1)
67.12 1.3946 5.3 (5,3,-4)
70.37 1.3378 5.2 (5,4,-5)
73.08 1.2948 8.7 (3,0,-3)
73.41 1.2898 10.6 (2,-2,1)
75.16 1.2641 1.4 (3,-1,-2)
75.76 1.2555 5.6 (5,3,-5)
79.98 1.1996 2.8 (4,1,-4)
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能量属性

形成能/原子
-3.58326
eV/atom
能量/原子
-8.31667
eV/atom
凸包距离
0.0186
eV/atom
未修正能量
-17.6777
eV/atom
体积/原子
15.14
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
3.686
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
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

体积模量 KVRH
122.770
GPa
剪切模量 GVRH
72.528
GPa
杨氏模量 E
181.786
GPa
泊松比 ν
0.253
Pugh 比 K/G
1.693
维氏硬度估算
10.243
GPa
韧性
Ductile
各向异性
0.254
拉梅 λ
74.418
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 · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.000

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.2540
均匀泊松比 ν
0.2530
Debye 温度
590.6
K
声速
3,697.6
m/s
均匀度
0.2530

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-768305
参考引用

The crystal structure and related material properties of Sr2HfO4 were obtained from the Materials Project database (MP-ID: mp-768305, 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_Sr2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99508816
_cell_length_b   6.99508816
_cell_length_c   6.99508816
_cell_angle_alpha   146.10092834
_cell_angle_beta   146.10092834
_cell_angle_gamma   48.69687488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfO4
_chemical_formula_sum   'Sr2 Hf1 O4'
_cell_volume   106.01044178
_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  0.64732453  0.64732453  0.00000000  1.0
  Sr  Sr1  1  0.35267547  0.35267547  -0.00000000  1.0
  Hf  Hf2  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O3  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
  O  O5  1  0.83630069  0.83630069  0.00000000  1.0
  O  O6  1  0.16369931  0.16369931  -0.00000000  1.0
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