导航

HEAS Data Platform · 材料科学计算数据库

Ti2O3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-776456 · 空间群: P2_1/m (#11)

基础信息

化学式
Ti2O3
MP-ID
mp-776456
元素数
2
位点数
30
密度
4.7754
g/cm³
体积
299.88
ų
晶胞参数 a
13.2403
Å
晶胞参数 b
2.9746
Å
晶胞参数 c
7.7108
Å
α 角
90.00
°
β 角
99.09
°
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
6.76 13.0740 2.3 (1,0,0)
13.55 6.5370 3.5 (2,0,0)
14.36 6.1693 7.7 (1,0,1)
16.42 5.3993 12.0 (2,0,-1)
19.24 4.6127 7.2 (2,0,1)
20.38 4.3580 1.7 (3,0,0)
21.84 4.0696 26.1 (3,0,-1)
25.10 3.5483 5.5 (3,0,1)
25.14 3.5421 21.5 (2,0,-2)
25.38 3.5094 32.4 (1,0,2)
27.29 3.2685 2.9 (4,0,0)
27.95 3.1918 10.5 (4,0,-1)
28.59 3.1218 2.4 (3,0,-2)
31.44 2.8450 100.0 (4,0,1)
32.31 2.7707 28.9 (0,1,1)
32.65 2.7427 32.1 (1,1,-1)
33.09 2.7075 2.5 (2,1,0)
33.19 2.6996 68.6 (4,0,-2)
33.44 2.6794 56.2 (1,1,1)
33.62 2.6660 11.4 (3,0,2)
34.29 2.6148 6.8 (5,0,0)
34.42 2.6054 35.8 (2,1,-1)
34.46 2.6026 6.9 (5,0,-1)
35.37 2.5380 42.7 (0,0,3)
获取直接链接

能量属性

形成能/原子
-3.25584
eV/atom
能量/原子
-9.38282
eV/atom
凸包距离
0.0476
eV/atom
未修正能量
-11.8667
eV/atom
体积/原子
10.00
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
是
总磁矩
1.7660
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.005890
μB/ų

弹性属性

体积模量 KVRH
206.646
GPa
剪切模量 GVRH
108.773
GPa
杨氏模量 E
277.610
GPa
泊松比 ν
0.276
Pugh 比 K/G
1.900
维氏硬度估算
11.666
GPa
韧性
Brittle
各向异性
0.711
拉梅 λ
134.131
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
N/A
溶质分数
0.400
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
0.635
家族
Binary 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
0.7110
均匀泊松比 ν
0.2760
Debye 温度
840.9
K
声速
5,315.0
m/s
均匀度
0.2760

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-776456
参考引用

The crystal structure and related material properties of Ti2O3 were obtained from the Materials Project database (MP-ID: mp-776456, 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_Ti2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.24024650
_cell_length_b   2.97464134
_cell_length_c   7.71079796
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.08964108
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2O3
_chemical_formula_sum   'Ti12 O18'
_cell_volume   299.87604097
_cell_formula_units_Z   6
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  0.01557099  0.25000000  0.19019929  1.0
  Ti  Ti1  1  0.11822730  0.25000000  0.54197482  1.0
  Ti  Ti2  1  0.21889799  0.75000000  0.15775334  1.0
  Ti  Ti3  1  0.27663640  0.75000000  0.82570001  1.0
  Ti  Ti4  1  0.39439209  0.25000000  0.48974359  1.0
  Ti  Ti5  1  0.43717300  0.25000000  0.13473022  1.0
  Ti  Ti6  1  0.56282700  0.75000000  0.86526978  1.0
  Ti  Ti7  1  0.60560791  0.75000000  0.51025641  1.0
  Ti  Ti8  1  0.72336360  0.25000000  0.17429999  1.0
  Ti  Ti9  1  0.78110201  0.25000000  0.84224666  1.0
  Ti  Ti10  1  0.88177270  0.75000000  0.45802518  1.0
  Ti  Ti11  1  0.98442901  0.75000000  0.80980071  1.0
  O  O12  1  0.03208790  0.75000000  0.38499491  1.0
  O  O13  1  0.12763798  0.75000000  0.72779389  1.0
  O  O14  1  0.07630681  0.75000000  0.05111139  1.0
  O  O15  1  0.17852716  0.25000000  0.30970071  1.0
  O  O16  1  0.28415530  0.25000000  0.64583253  1.0
  O  O17  1  0.26642380  0.25000000  0.00865699  1.0
  O  O18  1  0.42218088  0.75000000  0.94800524  1.0
  O  O19  1  0.36624164  0.75000000  0.28484439  1.0
  O  O20  1  0.47200217  0.75000000  0.62639482  1.0
  O  O21  1  0.52799783  0.25000000  0.37360518  1.0
  O  O22  1  0.63375836  0.25000000  0.71515561  1.0
  O  O23  1  0.57781912  0.25000000  0.05199476  1.0
  O  O24  1  0.73357620  0.75000000  0.99134301  1.0
  O  O25  1  0.71584470  0.75000000  0.35416747  1.0
  O  O26  1  0.82147284  0.75000000  0.69029929  1.0
  O  O27  1  0.92369319  0.25000000  0.94888861  1.0
  O  O28  1  0.87236202  0.25000000  0.27220611  1.0
  O  O29  1  0.96791210  0.25000000  0.61500509  1.0
获取直接链接