Ti2O
传统材料 TRAMP-ID: mp-1245309 · 空间群: P1 (#1)
基础信息
化学式
Ti2O
MP-ID
mp-1245309
元素数
2
位点数
102
密度
4.5259
g/cm³
体积
1,393.83
ų
晶胞参数 a
11.5516
Å
晶胞参数 b
10.9842
Å
晶胞参数 c
11.0793
Å
α 角
84.16
°
β 角
89.71
°
γ 角
85.32
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.71205
eV/atom
能量/原子
-8.62503
eV/atom
凸包距离
0.3235
eV/atom
未修正能量
-8.3960
eV/atom
体积/原子
13.66
ų
c/a 比
0.9591
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
1.4122
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.001010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Ti · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.588
家族
Ti-based Alloy
基质元素
Ti · 0.667
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1245309
参考引用
The crystal structure and related material properties of Ti2O were obtained from the Materials Project database (MP-ID: mp-1245309, 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
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55155748
_cell_length_b 10.98421613
_cell_length_c 11.07932645
_cell_angle_alpha 84.16063107
_cell_angle_beta 89.71169472
_cell_angle_gamma 85.31591368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O
_chemical_formula_sum 'Ti68 O34'
_cell_volume 1393.82506561
_cell_formula_units_Z 34
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 0.17380071 0.73696932 0.18719593 1.0
Ti Ti1 1 0.70632180 0.91415877 0.75502040 1.0
Ti Ti2 1 0.82221530 0.47791218 0.34029685 1.0
Ti Ti3 1 0.90274061 0.47457541 0.08084747 1.0
Ti Ti4 1 0.03407680 0.03923649 0.89746793 1.0
Ti Ti5 1 0.66859122 0.13557330 0.03374773 1.0
Ti Ti6 1 0.06392925 0.03813223 0.35409909 1.0
Ti Ti7 1 0.27453929 0.92250785 0.01982010 1.0
Ti Ti8 1 0.28587961 0.91654884 0.28828194 1.0
Ti Ti9 1 0.46515334 0.73003308 0.87104627 1.0
Ti Ti10 1 0.95643669 0.69764434 0.44748605 1.0
Ti Ti11 1 0.43748110 0.71259969 0.37247151 1.0
Ti Ti12 1 0.42271372 0.22346615 0.32407102 1.0
Ti Ti13 1 0.04625689 0.55253708 0.28145240 1.0
Ti Ti14 1 0.24195948 0.38517954 0.63527552 1.0
Ti Ti15 1 0.44768594 0.95309156 0.71432827 1.0
Ti Ti16 1 0.43963473 0.75437392 0.12859841 1.0
Ti Ti17 1 0.21544294 0.85076271 0.78885522 1.0
Ti Ti18 1 0.81900089 0.44458622 0.84444081 1.0
Ti Ti19 1 0.86546822 0.19730605 0.57365945 1.0
Ti Ti20 1 0.84637594 0.92631759 0.04574354 1.0
Ti Ti21 1 0.43906788 0.08911090 0.92458342 1.0
Ti Ti22 1 0.95399825 0.87307297 0.26435044 1.0
Ti Ti23 1 0.26608647 0.62963785 0.99642270 1.0
Ti Ti24 1 0.01140767 0.30697519 0.72718297 1.0
Ti Ti25 1 0.69926336 0.33823805 0.12883097 1.0
Ti Ti26 1 0.62199230 0.88701721 -0.00003598 1.0
Ti Ti27 1 0.84249392 0.92742292 0.48964778 1.0
Ti Ti28 1 0.00046137 0.29597029 0.30529610 1.0
Ti Ti29 1 0.34869737 0.53588211 0.80081071 1.0
Ti Ti30 1 0.91005063 0.14997781 0.11036643 1.0
Ti Ti31 1 0.06675145 0.06567852 0.62604535 1.0
Ti Ti32 1 0.29475045 0.31083633 0.89542316 1.0
Ti Ti33 1 0.32399276 0.98248552 0.51132598 1.0
Ti Ti34 1 0.21155812 0.62182236 0.46491422 1.0
Ti Ti35 1 0.70464783 0.39491320 0.62473893 1.0
Ti Ti36 1 0.63494377 0.58867134 0.16813997 1.0
Ti Ti37 1 0.15379188 0.42018941 0.10921502 1.0
Ti Ti38 1 0.64006727 0.09924083 0.55716116 1.0
Ti Ti39 1 0.70166044 0.28458273 0.38869366 1.0
Ti Ti40 1 0.25186427 0.40839611 0.35336838 1.0
Ti Ti41 1 0.49333060 0.42952593 0.46495184 1.0
Ti Ti42 1 0.67645096 0.63381681 0.47391679 1.0
Ti Ti43 1 0.11725494 0.63620609 0.67990237 1.0
Ti Ti44 1 0.06557767 0.49891102 0.86714225 1.0
Ti Ti45 1 0.00823722 0.71013059 0.98829595 1.0
Ti Ti46 1 0.86028577 0.69138370 0.18296535 1.0
Ti Ti47 1 0.27560739 0.14903573 0.14434681 1.0
Ti Ti48 1 0.82484861 0.14723266 0.84281411 1.0
Ti Ti49 1 0.76689946 0.05377890 0.27067940 1.0
Ti Ti50 1 0.42552107 0.20892397 0.59223200 1.0
Ti Ti51 1 0.59609564 0.61171256 0.71215542 1.0
Ti Ti52 1 0.12035940 0.84406999 0.53749413 1.0
Ti Ti53 1 0.47207560 0.28385760 0.06665022 1.0
Ti Ti54 1 0.96010447 0.86437714 0.73339985 1.0
Ti Ti55 1 0.36373049 0.73787256 0.62598733 1.0
Ti Ti56 1 0.00039252 0.47332579 0.52366824 1.0
Ti Ti57 1 0.24391908 0.12724955 0.76000140 1.0
Ti Ti58 1 0.19696796 0.20269671 0.46783191 1.0
Ti Ti59 1 0.74887121 0.67860132 0.93134376 1.0
Ti Ti60 1 0.40654749 0.52038094 0.20626973 1.0
Ti Ti61 1 0.49136659 0.01011324 0.17811349 1.0
Ti Ti62 1 0.84588502 0.65225384 0.66446084 1.0
Ti Ti63 1 0.55119411 0.50074656 0.94583214 1.0
Ti Ti64 1 0.57400878 0.86019390 0.53273371 1.0
Ti Ti65 1 0.04668701 0.27094830 0.95550018 1.0
Ti Ti66 1 0.67457623 0.82574041 0.27862340 1.0
Ti Ti67 1 0.52029816 0.31379658 0.80644170 1.0
O O68 1 0.96334543 0.88316450 0.91573269 1.0
O O69 1 0.99981928 0.30960522 0.12479100 1.0
O O70 1 0.68872454 0.73603992 0.61737464 1.0
O O71 1 0.72741116 0.49724615 0.01074551 1.0
O O72 1 0.75246145 0.09268180 0.68718801 1.0
O O73 1 0.54274283 0.43909852 0.12505562 1.0
O O74 1 0.95282717 0.49959666 0.70890400 1.0
O O75 1 0.32960631 0.97239098 0.84463413 1.0
O O76 1 0.48418581 0.03101299 0.54470442 1.0
O O77 1 0.28424314 0.56810009 0.63131752 1.0
O O78 1 0.01491027 0.17308116 0.45784074 1.0
O O79 1 0.22372559 0.54743681 0.19112501 1.0
O O80 1 0.12313512 0.89321755 0.26007798 1.0
O O81 1 0.28241415 0.79801364 0.45807184 1.0
O O82 1 0.66980679 0.45066641 0.44911682 1.0
O O83 1 0.83474485 0.30329212 0.72620737 1.0
O O84 1 0.78024530 0.10962000 0.44292870 1.0
O O85 1 0.19493085 0.27039559 0.03484243 1.0
O O86 1 0.73290529 0.64459899 0.30001165 1.0
O O87 1 0.72844500 0.00344330 0.91030890 1.0
O O88 1 0.55443435 0.31631861 0.63285871 1.0
O O89 1 0.82344390 0.77318845 0.79336438 1.0
O O90 1 0.16372626 0.78890160 0.00236063 1.0
O O91 1 0.64481111 0.43732487 0.79952772 1.0
O O92 1 0.82621674 0.30219264 0.26172083 1.0
O O93 1 0.45429942 0.91592173 0.03010334 1.0
O O94 1 0.54038401 0.24263148 0.44141700 1.0
O O95 1 0.36437571 0.54434378 0.38823714 1.0
O O96 1 0.14206192 0.23623381 0.63385709 1.0
O O97 1 0.67189846 0.97324015 0.14798269 1.0
O O98 1 0.91249985 0.57898500 0.92148814 1.0
O O99 1 0.50783428 0.66154019 0.54419784 1.0
O O100 1 0.79668551 0.25698125 0.98688253 1.0
O O101 1 0.37052473 0.06448066 0.30025435 1.0