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HEAS Data Platform · 材料科学计算数据库

H3W

传统材料 TRA

MP-ID: mp-1078686 · 空间群: P2_1/m (#11)

基础信息

化学式
H3W
MP-ID
mp-1078686
元素数
2
位点数
8
密度
12.0689
g/cm³
体积
51.42
ų
晶胞参数 a
3.1304
Å
晶胞参数 b
3.2577
Å
晶胞参数 c
5.2163
Å
α 角
75.16
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/m
点群
2/m
晶体系统
Monoclinic
布拉维格子
Monoclinic P
稳定性
否
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
17.59 5.0424 38.5 (0,0,1)
28.34 3.1490 30.8 (0,1,0)
29.34 3.0441 23.8 (0,1,1)
33.70 2.6596 100.0 (1,0,1)
35.61 2.5212 26.4 (0,0,2)
37.34 2.4082 41.2 (0,1,-1)
39.66 2.2724 36.9 (0,1,2)
40.64 2.2201 46.4 (1,1,0)
41.37 2.1824 48.2 (1,1,1)
46.24 1.9635 23.4 (1,0,2)
47.64 1.9087 2.6 (1,1,-1)
49.57 1.8390 1.0 (1,1,2)
54.60 1.6808 12.6 (0,0,3)
56.60 1.6261 13.6 (0,2,1)
58.63 1.5745 1.1 (0,2,0)
59.02 1.5652 12.3 (2,0,0)
60.32 1.5344 22.5 (1,1,-2)
60.86 1.5220 2.1 (0,2,2)
62.09 1.4948 2.9 (2,0,1)
62.74 1.4808 3.3 (1,0,3)
63.06 1.4743 19.0 (1,1,3)
66.47 1.4066 15.4 (1,2,0)
66.60 1.4041 4.9 (0,2,-1)
66.74 1.4016 5.7 (2,1,0)
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能量属性

形成能/原子
0.26334
eV/atom
能量/原子
-15.16995
eV/atom
凸包距离
0.2633
eV/atom
未修正能量
-5.5207
eV/atom
体积/原子
6.43
ų
c/a 比
-

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0016
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
μB/ų

弹性属性

弹性数据暂不开放

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
H · 0.750
元素家族
N/A
溶质分数
0.250
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.546
家族
Binary Alloy
基质元素
H · 0.750

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1078686
参考引用

The crystal structure and related material properties of H3W were obtained from the Materials Project database (MP-ID: mp-1078686, 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_H3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13038900
_cell_length_b   3.25765500
_cell_length_c   5.21630879
_cell_angle_alpha   75.16172127
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H3W
_chemical_formula_sum   'H6 W2'
_cell_volume   51.42059223
_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
  H  H0  1  0.75000000  0.56796600  0.60354200  1.0
  H  H1  1  0.25000000  0.43203400  0.39645800  1.0
  H  H2  1  0.75000000  0.09143400  0.35721600  1.0
  H  H3  1  0.25000000  0.90856600  0.64278400  1.0
  H  H4  1  0.25000000  0.00243500  0.15178200  1.0
  H  H5  1  0.75000000  0.99756500  0.84821800  1.0
  W  W6  1  0.25000000  0.34990000  0.81117100  1.0
  W  W7  1  0.75000000  0.65010000  0.18882900  1.0
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