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TiBO3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9716 · 空间群: R-3c (#167)

基础信息

化学式
TiBO3
MP-ID
mp-9716
元素数
3
位点数
10
密度
3.7019
g/cm³
体积
95.70
ų
晶胞参数 a
5.6866
Å
晶胞参数 b
5.6866
Å
晶胞参数 c
5.6866
Å
α 角
48.85
°
β 角
48.85
°
γ 角
48.85
°
空间群
R-3c
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal R
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
24.88 3.5785 48.5 (1,1,0)
32.47 2.7577 100.0 (2,1,1)
38.28 2.3514 5.4 (1,-1,0)
38.28 2.3514 10.7 (1,0,-1)
42.49 2.1276 23.1 (2,1,0)
42.49 2.1276 11.6 (1,0,2)
46.20 1.9651 14.8 (2,0,0)
46.20 1.9651 7.4 (0,0,2)
51.04 1.7893 12.2 (2,2,0)
53.52 1.7123 26.6 (3,2,1)
53.52 1.7123 13.3 (2,1,3)
53.86 1.7022 19.4 (3,3,2)
60.46 1.5313 1.7 (2,0,-1)
61.50 1.5079 13.9 (2,1,-1)
65.56 1.4239 4.4 (3,0,1)
65.56 1.4239 8.8 (3,1,0)
66.46 1.4067 3.0 (4,3,3)
67.99 1.3788 3.3 (4,2,2)
67.99 1.3788 1.6 (2,2,4)
69.11 1.3591 5.0 (4,3,2)
69.20 1.3576 11.8 (2,-1,-1)
69.20 1.3576 5.9 (1,1,-2)
76.22 1.2491 4.9 (4,4,4)
79.38 1.2072 3.5 (4,4,2)
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能量属性

形成能/原子
-3.00050
eV/atom
能量/原子
-8.88426
eV/atom
凸包距离
0.0764
eV/atom
未修正能量
-8.4721
eV/atom
体积/原子
9.57
ų
c/a 比
1.0000

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
是
总磁矩
1.9983
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.020880
μB/ų

弹性属性

体积模量 KVRH
178.989
GPa
剪切模量 GVRH
64.066
GPa
杨氏模量 E
171.711
GPa
泊松比 ν
0.340
Pugh 比 K/G
2.794
维氏硬度估算
3.853
GPa
韧性
Brittle
各向异性
1.428
拉梅 λ
136.278
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.200

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
0.9503
高熵判据(>1.0 视为高熵)
混合熵 ΔS
7.9005
J/mol·K
Ω 参数
0.0647
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.595%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8237
越小混合越稳定
价电子浓度 VEC
3.800
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-108.800
kJ/mol 且负值为放热混合
熵归一化
0.8650
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
0.523
家族
Interstitial Alloy
基质元素
O · 0.600

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
1.4280
均匀泊松比 ν
0.3400
Debye 温度
799.2
K
声速
4,671.0
m/s
均匀度
0.3400

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-9716
参考引用

The crystal structure and related material properties of TiBO3 were obtained from the Materials Project database (MP-ID: mp-9716, 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_TiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68660170
_cell_length_b   5.68660170
_cell_length_c   5.68660124
_cell_angle_alpha   48.84993591
_cell_angle_beta   48.84993591
_cell_angle_gamma   48.84993889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBO3
_chemical_formula_sum   'Ti2 B2 O6'
_cell_volume   95.70124590
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.75000000  0.75000000  0.75000000  1.0
  B  B3  1  0.25000000  0.25000000  0.25000000  1.0
  O  O4  1  0.04526800  0.45473200  0.75000000  1.0
  O  O5  1  0.45473200  0.75000000  0.04526800  1.0
  O  O6  1  0.25000000  0.95473200  0.54526800  1.0
  O  O7  1  0.95473200  0.54526800  0.25000000  1.0
  O  O8  1  0.54526800  0.25000000  0.95473200  1.0
  O  O9  1  0.75000000  0.04526800  0.45473200  1.0
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