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HEAS Data Platform · 材料科学计算数据库

B6O

弹性数据 ELA

MP-ID: mp-1346 · 空间群: R-3m (#166)

基础信息

化学式
B6O
MP-ID
mp-1346
元素数
2
位点数
14
密度
2.6218
g/cm³
体积
102.43
ų
晶胞参数 a
5.1360
Å
晶胞参数 b
5.1360
Å
晶胞参数 c
5.1360
Å
α 角
63.12
°
β 角
63.12
°
γ 角
63.12
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal R
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
20.40 4.3535 4.3 (0,1,0)
20.40 4.3535 2.2 (1,0,0)
21.72 4.0919 85.6 (1,1,1)
23.99 3.7096 15.5 (1,1,0)
33.33 2.6882 13.9 (1,0,-1)
35.02 2.5624 100.0 (1,2,1)
35.02 2.5624 50.0 (2,1,1)
39.39 2.2873 33.5 (1,1,-1)
39.39 2.2873 67.1 (1,-1,1)
40.14 2.2468 3.4 (2,1,0)
41.48 2.1768 1.5 (2,0,0)
41.58 2.1717 6.0 (2,2,1)
49.12 1.8548 7.4 (2,2,0)
52.53 1.7421 1.6 (2,0,-1)
54.30 1.6893 2.4 (1,3,1)
54.30 1.6893 1.2 (3,1,1)
56.04 1.6411 2.0 (2,3,2)
56.04 1.6411 4.0 (3,2,2)
63.87 1.4574 14.7 (3,3,2)
63.87 1.4574 7.4 (3,2,3)
64.18 1.4512 10.9 (2,2,-1)
64.18 1.4512 5.4 (3,0,0)
65.23 1.4304 16.8 (3,2,0)
65.23 1.4304 16.8 (3,0,2)
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能量属性

形成能/原子
-0.80527
eV/atom
能量/原子
-7.23732
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.9082
eV/atom
体积/原子
7.32
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
1.856
eV
直接带隙
是
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
228.689
GPa
剪切模量 GVRH
207.712
GPa
杨氏模量 E
478.321
GPa
泊松比 ν
0.151
Pugh 比 K/G
1.101
维氏硬度估算
37.538
GPa
韧性
Ductile
各向异性
0.190
拉梅 λ
90.214
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
B · 0.857
元素家族
Metalloid-Nonmetal
溶质分数
0.143
间隙分数
0.857

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.1900
均匀泊松比 ν
0.1510
Debye 温度
1,613.4
K
声速
9,777.5
m/s
均匀度
0.1510

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1346
参考引用

The crystal structure and related material properties of B6O were obtained from the Materials Project database (MP-ID: mp-1346, 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_B6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13603260
_cell_length_b   5.13603308
_cell_length_c   5.13603291
_cell_angle_alpha   63.12215072
_cell_angle_beta   63.12215393
_cell_angle_gamma   63.12214626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6O
_chemical_formula_sum   'B12 O2'
_cell_volume   102.43459586
_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
  B  B0  1  0.79861792  0.32391046  0.79861792  1.0
  B  B1  1  0.79861792  0.79861792  0.32391046  1.0
  B  B2  1  0.32391046  0.79861792  0.79861792  1.0
  B  B3  1  0.67608954  0.20138208  0.20138208  1.0
  B  B4  1  0.20138208  0.67608954  0.20138208  1.0
  B  B5  1  0.20138208  0.20138208  0.67608954  1.0
  B  B6  1  0.99779645  0.66660797  0.99779645  1.0
  B  B7  1  0.99779645  0.99779645  0.66660797  1.0
  B  B8  1  0.66660797  0.99779645  0.99779645  1.0
  B  B9  1  0.33339203  0.00220355  0.00220355  1.0
  B  B10  1  0.00220355  0.33339203  0.00220355  1.0
  B  B11  1  0.00220355  0.00220355  0.33339203  1.0
  O  O12  1  0.37789722  0.37789722  0.37789722  1.0
  O  O13  1  0.62210278  0.62210278  0.62210278  1.0
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