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Zr5N5O2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1101156 · 空间群: C2/m (#12)

基础信息

化学式
Zr5N5O2
MP-ID
mp-1101156
元素数
3
位点数
12
密度
6.2914
g/cm³
体积
147.32
ų
晶胞参数 a
5.5235
Å
晶胞参数 b
5.5235
Å
晶胞参数 c
9.2596
Å
α 角
74.94
°
β 角
74.94
°
γ 角
32.80
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
布拉维格子
Monoclinic C
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
17.39 5.1008 1.9 (1,1,0)
19.92 4.4568 4.7 (0,0,2)
22.30 3.9863 1.7 (1,1,-1)
29.96 2.9828 34.6 (1,0,0)
29.98 2.9801 100.0 (1,1,-2)
30.08 2.9712 3.9 (0,0,3)
30.44 2.9364 96.8 (1,1,3)
30.85 2.8985 20.2 (1,0,1)
32.40 2.7635 45.5 (1,0,-1)
33.84 2.6490 54.9 (2,2,1)
34.84 2.5749 24.5 (1,0,2)
37.59 2.3928 11.6 (1,0,-2)
38.62 2.3313 29.9 (2,1,1)
38.99 2.3098 3.1 (1,1,-3)
39.19 2.2986 16.7 (2,1,0)
39.29 2.2933 1.8 (2,2,-1)
39.50 2.2812 1.6 (1,1,4)
40.48 2.2284 1.3 (0,0,4)
40.74 2.2147 50.5 (2,1,2)
41.15 2.1937 6.8 (1,0,3)
42.37 2.1334 39.6 (2,1,-1)
44.72 2.0264 3.1 (1,0,-3)
45.24 2.0042 17.3 (2,1,3)
45.51 1.9931 2.9 (2,2,-2)
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能量属性

形成能/原子
-2.05514
eV/atom
能量/原子
-9.91562
eV/atom
凸包距离
0.1877
eV/atom
未修正能量
-9.8011
eV/atom
体积/原子
12.28
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
0.0002
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
222.105
GPa
剪切模量 GVRH
117.091
GPa
杨氏模量 E
298.770
GPa
泊松比 ν
0.276
Pugh 比 K/G
1.897
维氏硬度估算
12.340
GPa
韧性
Brittle
各向异性
0.704
拉梅 λ
144.044
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
Zr · 0.417
元素家族
4d-TM
溶质分数
0.583
间隙分数
0.417

高熵合金特征

综合指标雷达(归一化)
元素类别占比
混合熵 ΔS/R
1.0282
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.5483
J/mol·K
Ω 参数
0.0811
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.070%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9099
越小混合越稳定
价电子浓度 VEC
4.417
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-97.222
kJ/mol 且负值为放热混合
熵归一化
0.9359
固溶体倾向
0
相趋势
AM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.500
家族
Zr-rich Multi-Component
基质元素
Zr · 0.417

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.7040
均匀泊松比 ν
0.2760
Debye 温度
632.2
K
声速
4,804.2
m/s
均匀度
0.2760

关联任务

关联的计算任务 ID(4 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1101156
参考引用

The crystal structure and related material properties of Zr5N5O2 were obtained from the Materials Project database (MP-ID: mp-1101156, 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_Zr5N5O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52347654
_cell_length_b   5.52347654
_cell_length_c   9.25958089
_cell_angle_alpha   74.94477077
_cell_angle_beta   74.94477077
_cell_angle_gamma   32.80053170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5N5O2
_chemical_formula_sum   'Zr5 N5 O2'
_cell_volume   147.31744463
_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
  Zr  Zr0  1  0.88596900  0.88596900  0.42300600  1.0
  Zr  Zr1  1  0.29892700  0.29892700  0.80604900  1.0
  Zr  Zr2  1  0.70107300  0.70107300  0.19395100  1.0
  Zr  Zr3  1  0.11403100  0.11403100  0.57699400  1.0
  Zr  Zr4  1  0.00000000  0.00000000  0.00000000  1.0
  N  N5  1  0.50000000  0.50000000  0.50000000  1.0
  N  N6  1  0.34393500  0.34393500  0.05251900  1.0
  N  N7  1  0.26224200  0.26224200  0.35170800  1.0
  N  N8  1  0.73775800  0.73775800  0.64829200  1.0
  N  N9  1  0.65606500  0.65606500  0.94748100  1.0
  O  O10  1  0.95528100  0.95528100  0.78697000  1.0
  O  O11  1  0.04471900  0.04471900  0.21303000  1.0
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