Ba12(CoO3)11

传统材料 TRA

MP-ID: mp-1195315 · 空间群: C2/c (#15)

Materials Project API

基础信息

化学式

Ba12(CoO3)11

MP-ID

mp-1195315

元素数

位点数

112

密度

5.9202

g/cm³

体积

1,584.29

Å³

晶胞参数 a

11.5775

晶胞参数 b

11.5775

晶胞参数 c

14.7986

α 角

78.84

β 角

78.84

γ 角

119.98

空间群

C2/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-2.05836

eV/atom

能量/原子

-6.78654

eV/atom

凸包距离

0.0321

eV/atom

未修正能量

-6.0600

eV/atom

体积/原子

14.15

Å³

c/a 比

1.2782

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

10.0012

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.006310

μB/Å³

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 · 0.589

元素家族

N/A

溶质分数

0.411

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.504

家族

O-rich Multi-Component

基质元素

O · 0.589

关联任务

关联的计算任务 ID（1 个）

aaacyeol

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1195315

参考引用

The crystal structure and related material properties of Ba12(CoO3)11 were obtained from the Materials Project database (MP-ID: mp-1195315, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Ba12(CoO3)11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57750004
_cell_length_b   11.57750004
_cell_length_c   14.79856442
_cell_angle_alpha   78.84014472
_cell_angle_beta   78.84014472
_cell_angle_gamma   119.98101582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba12(CoO3)11
_chemical_formula_sum   'Ba24 Co22 O66'
_cell_volume   1584.29002881
_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
  Ba  Ba0  1  0.13109000  0.54956200  0.08048100  1.0
  Ba  Ba1  1  0.45043800  0.86891000  0.41951900  1.0
  Ba  Ba2  1  0.86891000  0.45043800  0.91951900  1.0
  Ba  Ba3  1  0.54956200  0.13109000  0.58048100  1.0
  Ba  Ba4  1  0.96243500  0.38171900  0.41005100  1.0
  Ba  Ba5  1  0.61828100  0.03756500  0.08994900  1.0
  Ba  Ba6  1  0.03756500  0.61828100  0.58994900  1.0
  Ba  Ba7  1  0.38171900  0.96243500  0.91005100  1.0
  Ba  Ba8  1  0.20973300  0.79026700  0.25000000  1.0
  Ba  Ba9  1  0.79026700  0.20973300  0.75000000  1.0
  Ba  Ba10  1  0.69847800  0.30152200  0.25000000  1.0
  Ba  Ba11  1  0.30152200  0.69847800  0.75000000  1.0
  Ba  Ba12  1  0.95884100  0.87132700  0.41650900  1.0
  Ba  Ba13  1  0.12867300  0.04115900  0.08349100  1.0
  Ba  Ba14  1  0.04115900  0.12867300  0.58349100  1.0
  Ba  Ba15  1  0.87132700  0.95884100  0.91650900  1.0
  Ba  Ba16  1  0.22865900  0.30278600  0.25170500  1.0
  Ba  Ba17  1  0.69721400  0.77134100  0.24829500  1.0
  Ba  Ba18  1  0.77134100  0.69721400  0.74829500  1.0
  Ba  Ba19  1  0.30278600  0.22865900  0.75170500  1.0
  Ba  Ba20  1  0.62971900  0.54780500  0.07338800  1.0
  Ba  Ba21  1  0.45219500  0.37028100  0.42661200  1.0
  Ba  Ba22  1  0.37028100  0.45219500  0.92661200  1.0
  Ba  Ba23  1  0.54780500  0.62971900  0.57338800  1.0
  Co  Co24  1  0.87831300  0.12168700  0.25000000  1.0
  Co  Co25  1  0.12168700  0.87831300  0.75000000  1.0
  Co  Co26  1  0.97342500  0.22510200  0.05344000  1.0
  Co  Co27  1  0.77489800  0.02657500  0.44656000  1.0
  Co  Co28  1  0.02657500  0.77489800  0.94656000  1.0
  Co  Co29  1  0.22510200  0.97342500  0.55344000  1.0
  Co  Co30  1  0.93449700  0.68406300  0.13272300  1.0
  Co  Co31  1  0.31593700  0.06550300  0.36727700  1.0
  Co  Co32  1  0.06550300  0.31593700  0.86727700  1.0
  Co  Co33  1  0.68406300  0.93449700  0.63272300  1.0
  Co  Co34  1  0.84399600  0.59398700  0.31280400  1.0
  Co  Co35  1  0.40601300  0.15600400  0.18719600  1.0
  Co  Co36  1  0.15600400  0.40601300  0.68719600  1.0
  Co  Co37  1  0.59398700  0.84399600  0.81280400  1.0
  Co  Co38  1  0.75712400  0.50640500  0.48858200  1.0
  Co  Co39  1  0.49359500  0.24287600  0.01141800  1.0
  Co  Co40  1  0.24287600  0.49359500  0.51141800  1.0
  Co  Co41  1  0.50640500  0.75712400  0.98858200  1.0
  Co  Co42  1  0.32955700  0.58136200  0.33909900  1.0
  Co  Co43  1  0.41863800  0.67044300  0.16090100  1.0
  Co  Co44  1  0.67044300  0.41863800  0.66090100  1.0
  Co  Co45  1  0.58136200  0.32955700  0.83909900  1.0
  O  O46  1  0.90724700  0.79979800  0.04410500  1.0
  O  O47  1  0.20020200  0.09275300  0.45589500  1.0
  O  O48  1  0.09275300  0.20020200  0.95589500  1.0
  O  O49  1  0.79979800  0.90724700  0.54410500  1.0
  O  O50  1  0.72635500  0.62314300  0.40068100  1.0
  O  O51  1  0.37685700  0.27364500  0.09931900  1.0
  O  O52  1  0.27364500  0.37685700  0.59931900  1.0
  O  O53  1  0.62314300  0.72635500  0.90068100  1.0
  O  O54  1  0.44755100  0.55244900  0.25000000  1.0
  O  O55  1  0.55244900  0.44755100  0.75000000  1.0
  O  O56  1  0.90634900  0.58405300  0.04714500  1.0
  O  O57  1  0.41594700  0.09365100  0.45285500  1.0
  O  O58  1  0.09365100  0.41594700  0.95285500  1.0
  O  O59  1  0.58405300  0.90634900  0.54714500  1.0
  O  O60  1  0.59567300  0.27341100  0.09818600  1.0
  O  O61  1  0.72658900  0.40432700  0.40181400  1.0
  O  O62  1  0.40432700  0.72658900  0.90181400  1.0
  O  O63  1  0.27341100  0.59567300  0.59818600  1.0
  O  O64  1  0.22709900  0.55219400  0.24932400  1.0
  O  O65  1  0.44780600  0.77290100  0.25067600  1.0
  O  O66  1  0.77290100  0.44780600  0.75067600  1.0
  O  O67  1  0.55219400  0.22709900  0.74932400  1.0
  O  O68  1  0.94861700  0.62478200  0.39903800  1.0
  O  O69  1  0.37521800  0.05138300  0.10096200  1.0
  O  O70  1  0.05138300  0.37521800  0.60096200  1.0
  O  O71  1  0.62478200  0.94861700  0.89903800  1.0
  O  O72  1  0.12346700  0.80240300  0.04045700  1.0
  O  O73  1  0.19759700  0.87653300  0.45954300  1.0
  O  O74  1  0.87653300  0.19759700  0.95954300  1.0
  O  O75  1  0.80240300  0.12346700  0.54045700  1.0
  O  O76  1  0.85845500  0.25422100  0.13778400  1.0
  O  O77  1  0.74577900  0.14154500  0.36221600  1.0
  O  O78  1  0.14154500  0.74577900  0.86221600  1.0
  O  O79  1  0.25422100  0.85845500  0.63778400  1.0
  O  O80  1  0.96193300  0.56524100  0.22479300  1.0
  O  O81  1  0.43475900  0.03806700  0.27520700  1.0
  O  O82  1  0.03806700  0.43475900  0.77520700  1.0
  O  O83  1  0.56524100  0.96193300  0.72479300  1.0
  O  O84  1  0.21216900  0.61218500  0.42327100  1.0
  O  O85  1  0.38781500  0.78783100  0.07672900  1.0
  O  O86  1  0.78783100  0.38781500  0.57672900  1.0
  O  O87  1  0.61218500  0.21216900  0.92327100  1.0
  O  O88  1  0.08141400  0.25958100  0.13341700  1.0
  O  O89  1  0.74041900  0.91858600  0.36658300  1.0
  O  O90  1  0.91858600  0.74041900  0.86658300  1.0
  O  O91  1  0.25958100  0.08141400  0.63341700  1.0
  O  O92  1  0.03631100  0.85724200  0.64417000  1.0
  O  O93  1  0.14275800  0.96368900  0.85583000  1.0
  O  O94  1  0.96368900  0.14275800  0.35583000  1.0
  O  O95  1  0.85724200  0.03631100  0.14417000  1.0
  O  O96  1  0.96189900  0.78344900  0.22324600  1.0
  O  O97  1  0.21655100  0.03810100  0.27675400  1.0
  O  O98  1  0.03810100  0.21655100  0.77675400  1.0
  O  O99  1  0.78344900  0.96189900  0.72324600  1.0
  O  O100  1  0.21376700  0.39095300  0.42413200  1.0
  O  O101  1  0.60904700  0.78623300  0.07586800  1.0
  O  O102  1  0.78623300  0.60904700  0.57586800  1.0
  O  O103  1  0.39095300  0.21376700  0.92413200  1.0
  O  O104  1  0.38908300  0.56502200  0.07599400  1.0
  O  O105  1  0.43497800  0.61091700  0.42400600  1.0
  O  O106  1  0.61091700  0.43497800  0.92400600  1.0
  O  O107  1  0.56502200  0.38908300  0.57599400  1.0
  O  O108  1  0.74229000  0.56528500  0.22342700  1.0
  O  O109  1  0.43471500  0.25771000  0.27657300  1.0
  O  O110  1  0.25771000  0.43471500  0.77657300  1.0
  O  O111  1  0.56528500  0.74229000  0.72342700  1.0

获取直接链接