CoO2
传统材料 TRAMP-ID: mp-1244867 · 空间群: P1 (#1)
基础信息
化学式
CoO2
MP-ID
mp-1244867
元素数
2
位点数
90
密度
3.7239
g/cm³
体积
1,216.43
ų
晶胞参数 a
10.9011
Å
晶胞参数 b
10.5538
Å
晶胞参数 c
10.6124
Å
α 角
92.99
°
β 角
92.85
°
γ 角
87.19
°
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
-0.43810
eV/atom
能量/原子
-6.11455
eV/atom
凸包距离
0.6343
eV/atom
未修正能量
-5.4612
eV/atom
体积/原子
13.52
ų
c/a 比
0.9735
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
88.0000
μB
磁有序
FiM
磁性位点数
77
磁化强度/体积
0.072340
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
O · 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
0.503
家族
Binary Alloy
基质元素
O · 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-1244867
参考引用
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1244867, 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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90110038
_cell_length_b 10.55379356
_cell_length_c 10.61236031
_cell_angle_alpha 92.99442637
_cell_angle_beta 92.85346904
_cell_angle_gamma 87.19206682
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co30 O60'
_cell_volume 1216.43391485
_cell_formula_units_Z 30
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
Co Co0 1 0.89116286 0.25383392 0.22214253 1.0
Co Co1 1 0.49766940 0.11932091 0.50439496 1.0
Co Co2 1 0.21876761 0.69036446 0.35719202 1.0
Co Co3 1 0.46643877 0.86162857 0.28301097 1.0
Co Co4 1 0.67957316 0.59232344 0.27912944 1.0
Co Co5 1 0.24437977 0.25683608 0.41418497 1.0
Co Co6 1 0.66582705 0.28540910 0.00333288 1.0
Co Co7 1 0.90097717 0.76396713 0.33577246 1.0
Co Co8 1 0.17508680 0.40013247 0.17814104 1.0
Co Co9 1 0.32954815 0.64002102 0.09618414 1.0
Co Co10 1 0.89268651 0.11696610 0.62342434 1.0
Co Co11 1 0.89815920 0.50359389 0.07137732 1.0
Co Co12 1 0.97766652 0.99589528 0.05769707 1.0
Co Co13 1 0.04946043 0.32996848 0.82567103 1.0
Co Co14 1 0.17021863 0.08987198 0.63088212 1.0
Co Co15 1 0.98160090 0.85967505 0.73595161 1.0
Co Co16 1 0.65992819 0.84212375 0.47799987 1.0
Co Co17 1 0.52596804 0.86529583 0.01469584 1.0
Co Co18 1 0.39477219 0.56410713 0.72812061 1.0
Co Co19 1 0.75766446 0.38276274 0.73365100 1.0
Co Co20 1 0.36669193 0.32097232 0.96940961 1.0
Co Co21 1 0.42557463 0.07172693 0.77860251 1.0
Co Co22 1 0.63500317 0.54554026 0.90358591 1.0
Co Co23 1 0.11508441 0.57974397 0.63103936 1.0
Co Co24 1 0.72541908 0.01379743 0.22882351 1.0
Co Co25 1 0.06963597 0.75504594 0.00950818 1.0
Co Co26 1 0.72629075 0.28186288 0.44176399 1.0
Co Co27 1 0.78756849 0.76194173 0.05524115 1.0
Co Co28 1 0.49132683 0.32052285 0.25522119 1.0
Co Co29 1 0.67404459 0.02574759 0.79617136 1.0
O O30 1 0.45645637 0.82149530 0.67676389 1.0
O O31 1 0.33633233 0.81427849 0.35003221 1.0
O O32 1 0.81339044 0.95795424 0.69946422 1.0
O O33 1 0.78772709 0.89636289 0.36859481 1.0
O O34 1 0.70775767 0.39356139 0.56348594 1.0
O O35 1 0.70392545 0.89090568 0.66678961 1.0
O O36 1 0.53764907 0.97132036 0.87451800 1.0
O O37 1 0.14336325 0.20959995 0.75339498 1.0
O O38 1 0.53852704 0.61721947 0.77748077 1.0
O O39 1 0.89161071 0.27257470 0.72022136 1.0
O O40 1 0.98387813 0.11785016 0.18918059 1.0
O O41 1 0.56169726 0.94988290 0.18405097 1.0
O O42 1 0.79433817 0.13702704 0.47886996 1.0
O O43 1 0.59249505 0.73532832 0.34823023 1.0
O O44 1 0.55496647 0.10725336 0.67059449 1.0
O O45 1 0.71736357 0.14972804 0.91135641 1.0
O O46 1 0.16011860 0.13566243 0.46337232 1.0
O O47 1 0.58894806 0.46539088 0.28594062 1.0
O O48 1 0.00070273 0.70691607 0.66152144 1.0
O O49 1 0.10667620 0.44891549 0.71901592 1.0
O O50 1 0.57562577 0.22116561 0.38803229 1.0
O O51 1 0.44943408 0.54899467 0.98431266 1.0
O O52 1 0.64533736 0.71796306 0.98083993 1.0
O O53 1 0.02956428 0.99862529 0.64591246 1.0
O O54 1 0.21382894 0.34232201 0.00960622 1.0
O O55 1 0.24919901 0.56622762 0.21909946 1.0
O O56 1 0.29407017 0.00891972 0.89050887 1.0
O O57 1 0.39351957 0.22837273 0.82548627 1.0
O O58 1 0.42774378 0.51946001 0.46116148 1.0
O O59 1 0.81664275 0.65344303 0.20347985 1.0
O O60 1 0.01601241 0.21723358 0.96332798 1.0
O O61 1 0.81270224 0.63378788 0.44142020 1.0
O O62 1 0.37615999 0.48380143 0.88802386 1.0
O O63 1 0.37230633 0.24228254 0.51865871 1.0
O O64 1 0.42304567 0.77430565 0.12378034 1.0
O O65 1 0.74593768 0.19550005 0.17147766 1.0
O O66 1 0.49311197 0.77458814 0.57539613 1.0
O O67 1 0.08070348 0.87047434 0.13367968 1.0
O O68 1 0.50424476 0.28959996 0.07435241 1.0
O O69 1 0.45712196 0.47130533 0.56384675 1.0
O O70 1 0.26617875 0.63826091 0.63787255 1.0
O O71 1 0.75953611 0.69657529 0.53433987 1.0
O O72 1 0.32831906 0.97575978 0.00036489 1.0
O O73 1 0.19708888 0.66018489 -0.02472626 1.0
O O74 1 0.13055080 0.50429192 0.46015537 1.0
O O75 1 0.81789872 0.92683654 0.09079284 1.0
O O76 1 0.72318209 0.46173623 0.03943427 1.0
O O77 1 0.11027400 0.38190098 0.42894045 1.0
O O78 1 0.62208276 0.37828673 0.83941907 1.0
O O79 1 0.92891837 0.66237311 0.00318841 1.0
O O80 1 0.00288564 0.88317869 0.90485176 1.0
O O81 1 0.96037948 0.11350647 0.93075843 1.0
O O82 1 0.31199720 0.30982821 0.27766220 1.0
O O83 1 0.84323272 0.34910136 0.35752836 1.0
O O84 1 0.32373656 0.02332081 0.64345684 1.0
O O85 1 0.53113689 0.96412022 0.42856921 1.0
O O86 1 0.98918451 0.39402973 0.17105454 1.0
O O87 1 0.96493502 0.43658048 0.91592052 1.0
O O88 1 0.05428908 0.73918467 0.38003082 1.0
O O89 1 0.76155484 0.54778495 0.80673591 1.0