Cu(ClO7)2

HEA

MP-ID: mp-1202347 · 空间群: P2_1/c (#14)

Materials Project API

基础信息

化学式

Cu(ClO7)2

MP-ID

mp-1202347

元素数

位点数

102

密度

2.4281

g/cm³

体积

1,470.82

Å³

晶胞参数 a

22.4950

晶胞参数 b

4.6195

晶胞参数 c

14.1550

α 角

89.28

β 角

90.00

γ 角

90.00

晶体系统

Monoclinic

Bravais 格子

点群

2/m

堆积分数

能量属性

形成能/原子

0.34832

eV/atom

能量/原子

-4.18507

eV/atom

凸包距离

0.6338

eV/atom

未修正能量

-3.6193

eV/atom

体积/原子

14.42

Å³

c/a 比

0.6293

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩 (μB)

0.0462

磁有序

FiM

磁性位点数

磁化强度/体积 (μB/Å³)

3.00e-5

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-1202347

关联任务 ID (2 个)

mp-1334931 mp-1202347

CIF 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_Cu(ClO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.49498300
_cell_length_b   4.61952600
_cell_length_c   14.15502198
_cell_angle_alpha   89.27603117
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(ClO7)2
_chemical_formula_sum   'Cu6 Cl12 O84'
_cell_volume   1470.81808925
_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
  Cu  Cu0  1  0.00000000  0.50000000  0.00000000  1
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1
  Cu  Cu2  1  0.33307900  0.99667700  0.99968500  1
  Cu  Cu3  1  0.83307900  0.00332300  0.50031500  1
  Cu  Cu4  1  0.66692100  0.00332300  0.00031500  1
  Cu  Cu5  1  0.16692100  0.99667700  0.49968500  1
  Cl  Cl6  1  0.00295700  0.70288000  0.34151600  1
  Cl  Cl7  1  0.50295700  0.29712000  0.15848400  1
  Cl  Cl8  1  0.99704300  0.29712000  0.65848400  1
  Cl  Cl9  1  0.49704300  0.70288000  0.84151600  1
  Cl  Cl10  1  0.16514200  0.24398200  0.15839700  1
  Cl  Cl11  1  0.66514200  0.75601800  0.34160300  1
  Cl  Cl12  1  0.83485800  0.75601800  0.84160300  1
  Cl  Cl13  1  0.33485800  0.24398200  0.65839700  1
  Cl  Cl14  1  0.32972800  0.72439500  0.34245700  1
  Cl  Cl15  1  0.82972800  0.27560500  0.15754300  1
  Cl  Cl16  1  0.67027200  0.27560500  0.65754300  1
  Cl  Cl17  1  0.17027200  0.72439500  0.84245700  1
  O  O18  1  0.00744800  0.38835500  0.32946500  1
  O  O19  1  0.50744800  0.61164500  0.17053500  1
  O  O20  1  0.99255200  0.61164500  0.67053500  1
  O  O21  1  0.49255200  0.38835500  0.82946500  1
  O  O22  1  0.00970000  0.77925400  0.43963900  1
  O  O23  1  0.50970000  0.22074600  0.06036100  1
  O  O24  1  0.99030000  0.22074600  0.56036100  1
  O  O25  1  0.49030000  0.77925400  0.93963900  1
  O  O26  1  0.05309300  0.82146100  0.28523800  1
  O  O27  1  0.55309300  0.17853900  0.21476200  1
  O  O28  1  0.94690700  0.17853900  0.71476200  1
  O  O29  1  0.44690700  0.82146100  0.78523800  1
  O  O30  1  0.94681000  0.80428700  0.30401100  1
  O  O31  1  0.44681000  0.19571300  0.19598900  1
  O  O32  1  0.05319000  0.19571300  0.69598900  1
  O  O33  1  0.55319000  0.80428700  0.80401100  1
  O  O34  1  0.16600800  0.92810900  0.16055300  1
  O  O35  1  0.66600800  0.07189100  0.33944700  1
  O  O36  1  0.83399200  0.07189100  0.83944700  1
  O  O37  1  0.33399200  0.92810900  0.66055300  1
  O  O38  1  0.17033000  0.34229500  0.06027700  1
  O  O39  1  0.67033000  0.65770500  0.43972300  1
  O  O40  1  0.82967000  0.65770500  0.93972300  1
  O  O41  1  0.32967000  0.34229500  0.56027700  1
  O  O42  1  0.21415900  0.35171000  0.21491700  1
  O  O43  1  0.71415900  0.64829000  0.28508300  1
  O  O44  1  0.78584100  0.64829000  0.78508300  1
  O  O45  1  0.28584100  0.35171000  0.71491700  1
  O  O46  1  0.10829100  0.34278000  0.19794400  1
  O  O47  1  0.60829100  0.65722000  0.30205600  1
  O  O48  1  0.89170900  0.65722000  0.80205600  1
  O  O49  1  0.39170900  0.34278000  0.69794400  1
  O  O50  1  0.32621900  0.40657100  0.34766000  1
  O  O51  1  0.82621900  0.59342900  0.15234000  1
  O  O52  1  0.67378100  0.59342900  0.65234000  1
  O  O53  1  0.17378100  0.40657100  0.84766000  1
  O  O54  1  0.33440900  0.82689800  0.43998700  1
  O  O55  1  0.83440900  0.17310200  0.06001300  1
  O  O56  1  0.66559100  0.17310200  0.56001300  1
  O  O57  1  0.16559100  0.82689800  0.93998700  1
  O  O58  1  0.38145100  0.80852600  0.28808100  1
  O  O59  1  0.88145100  0.19147400  0.21191900  1
  O  O60  1  0.61854900  0.19147400  0.71191900  1
  O  O61  1  0.11854900  0.80852600  0.78808100  1
  O  O62  1  0.27506900  0.83476800  0.29989400  1
  O  O63  1  0.77506900  0.16523200  0.20010600  1
  O  O64  1  0.72493100  0.16523200  0.70010600  1
  O  O65  1  0.22493100  0.83476800  0.79989400  1
  O  O66  1  0.94977400  0.77889000  0.04639400  1
  O  O67  1  0.44977400  0.22111000  0.45360600  1
  O  O68  1  0.05022600  0.22111000  0.95360600  1
  O  O69  1  0.55022600  0.77889000  0.54639400  1
  O  O70  1  0.01239500  0.16576100  0.10472800  1
  O  O71  1  0.51239500  0.83423900  0.39527200  1
  O  O72  1  0.98760500  0.83423900  0.89527200  1
  O  O73  1  0.48760500  0.16576100  0.60472800  1
  O  O74  1  0.05019700  0.77842600  0.04870300  1
  O  O75  1  0.55019700  0.22157400  0.45129700  1
  O  O76  1  0.94980300  0.22157400  0.95129700  1
  O  O77  1  0.44980300  0.77842600  0.54870300  1
  O  O78  1  0.11824500  0.27910000  0.44882200  1
  O  O79  1  0.61824500  0.72090000  0.05117800  1
  O  O80  1  0.88175500  0.72090000  0.55117800  1
  O  O81  1  0.38175500  0.27910000  0.94882200  1
  O  O82  1  0.16215800  0.66078200  0.39549600  1
  O  O83  1  0.66215800  0.33921800  0.10450400  1
  O  O84  1  0.83784200  0.33921800  0.60450400  1
  O  O85  1  0.33784200  0.66078200  0.89549600  1
  O  O86  1  0.21902800  0.28164500  0.45923200  1
  O  O87  1  0.71902800  0.71835500  0.04076800  1
  O  O88  1  0.78097200  0.71835500  0.54076800  1
  O  O89  1  0.28097200  0.28164500  0.95923200  1
  O  O90  1  0.28339400  0.72297400  0.05154900  1
  O  O91  1  0.78339400  0.27702600  0.44845100  1
  O  O92  1  0.71660600  0.27702600  0.94845100  1
  O  O93  1  0.21660600  0.72297400  0.55154900  1
  O  O94  1  0.33195500  0.35136800  0.10167000  1
  O  O95  1  0.83195500  0.64863200  0.39833000  1
  O  O96  1  0.66804500  0.64863200  0.89833000  1
  O  O97  1  0.16804500  0.35136800  0.60167000  1
  O  O98  1  0.38646300  0.71922100  0.04178000  1
  O  O99  1  0.88646300  0.28077900  0.45822000  1
  O  O100  1  0.61353700  0.28077900  0.95822000  1
  O  O101  1  0.11353700  0.71922100  0.54178000  1