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NbBr3O

弹性数据 ELA

MP-ID: mp-606393 · 空间群: P-42_1m (#113)

基础信息

化学式
NbBr3O
MP-ID
mp-606393
元素数
3
位点数
20
密度
4.1691
g/cm³
体积
555.41
ų
晶胞参数 a
11.8754
Å
晶胞参数 b
11.8754
Å
晶胞参数 c
3.9384
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-42_1m
点群
-42m
晶体系统
Tetragonal
布拉维格子
Tetragonal P
稳定性
否
堆积分数
0.6800

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
10.54 8.3972 35.3 (1,1,0)
16.69 5.3109 38.0 (2,1,0)
21.16 4.1986 1.0 (2,2,0)
23.80 3.7382 93.4 (1,0,1)
24.97 3.5657 36.5 (1,1,1)
27.07 3.2937 12.1 (3,2,0)
28.21 3.1635 8.2 (2,1,1)
30.10 2.9689 100.0 (4,0,0)
31.05 2.8802 8.9 (4,1,0)
31.14 2.8724 40.0 (2,2,1)
32.06 2.7919 2.1 (3,0,1)
32.96 2.7178 11.9 (3,1,1)
35.53 2.5266 5.1 (3,2,1)
37.88 2.3751 1.4 (5,0,0)
38.66 2.3290 20.2 (5,1,0)
38.73 2.3249 25.4 (4,1,1)
39.50 2.2815 2.9 (3,3,1)
40.92 2.2052 14.9 (5,2,0)
43.09 2.0993 22.8 (4,4,0)
44.55 2.0339 59.2 (5,0,1)
45.23 2.0047 10.0 (5,1,1)
46.09 1.9692 21.3 (0,0,2)
46.52 1.9523 7.2 (6,1,0)
47.42 1.9172 1.5 (1,1,2)
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能量属性

形成能/原子
-1.49520
eV/atom
能量/原子
-5.48722
eV/atom
凸包距离
0.3035
eV/atom
未修正能量
-15.6145
eV/atom
体积/原子
27.77
ų
c/a 比
0.3316

电子属性

金属性
非金属
带隙
1.966
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
6.824
GPa
剪切模量 GVRH
4.154
GPa
杨氏模量 E
10.360
GPa
泊松比 ν
0.247
Pugh 比 K/G
1.643
维氏硬度估算
0.000
GPa
韧性
Ductile
各向异性
6.697
拉梅 λ
4.055
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
Br · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
6.6970
均匀泊松比 ν
0.2470
Debye 温度
169.2
K
声速
1,107.8
m/s
均匀度
0.2470

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-606393
参考引用

The crystal structure and related material properties of NbBr3O were obtained from the Materials Project database (MP-ID: mp-606393, 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_NbBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87544428
_cell_length_b   11.87544428
_cell_length_c   3.93837323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr3O
_chemical_formula_sum   'Nb4 Br12 O4'
_cell_volume   555.41371962
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.12396329  0.37603671  0.20216658  1.0
  Nb  Nb1  1  0.87603671  0.62396329  0.20216658  1.0
  Nb  Nb2  1  0.37603671  0.87603671  0.79783342  1.0
  Nb  Nb3  1  0.62396329  0.12396329  0.79783342  1.0
  Br  Br4  1  0.60339779  0.89660221  0.73946915  1.0
  Br  Br5  1  0.89660221  0.39660221  0.26053085  1.0
  Br  Br6  1  0.39660221  0.10339779  0.73946915  1.0
  Br  Br7  1  0.82850110  0.10291564  0.74712479  1.0
  Br  Br8  1  0.10339779  0.60339779  0.26053085  1.0
  Br  Br9  1  0.89708436  0.82850110  0.25287521  1.0
  Br  Br10  1  0.17149890  0.89708436  0.74712479  1.0
  Br  Br11  1  0.39708436  0.67149890  0.74712479  1.0
  Br  Br12  1  0.67149890  0.60291564  0.25287521  1.0
  Br  Br13  1  0.10291564  0.17149890  0.25287521  1.0
  Br  Br14  1  0.32850110  0.39708436  0.25287521  1.0
  Br  Br15  1  0.60291564  0.32850110  0.74712479  1.0
  O  O16  1  0.88547262  0.61452738  0.74422145  1.0
  O  O17  1  0.61452738  0.11452738  0.25577855  1.0
  O  O18  1  0.11452738  0.38547262  0.74422145  1.0
  O  O19  1  0.38547262  0.88547262  0.25577855  1.0
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