KC60

TRA

MP-ID: mp-29687 · 空间群: Pnnm (#58)

Materials Project API

基础信息

化学式

KC60

MP-ID

mp-29687

元素数

位点数

122

密度

1.8981

g/cm³

体积

1,329.29

Å³

晶胞参数 a

9.1287

晶胞参数 b

10.0670

晶胞参数 c

14.4647

α 角

90.00

β 角

90.00

γ 角

90.00

晶体系统

Orthorhombic

Bravais 格子

点群

mmm

堆积分数

能量属性

形成能/原子

0.35601

eV/atom

能量/原子

-9.52681

eV/atom

凸包距离

0.3628

eV/atom

未修正能量

-8.7372

eV/atom

体积/原子

10.90

Å³

c/a 比

1.5845

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

总磁矩 (μB)

0.0049

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

0.00e+0

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-29687

关联任务 ID (5 个)

mp-1365984 mp-942568 mp-922097 mp-943068 mp-29687

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_KC60
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12865000
_cell_length_b   10.06702800
_cell_length_c   14.46474400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KC60
_chemical_formula_sum   'K2 C120'
_cell_volume   1329.28647059
_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
  K  K0  1  0.50000000  0.50000000  0.00000000  1
  K  K1  1  0.00000000  0.00000000  0.50000000  1
  C  C2  1  0.42061500  0.15798600  0.46704600  1
  C  C3  1  0.42061500  0.84201400  0.53295400  1
  C  C4  1  0.58747200  0.93941700  0.96414100  1
  C  C5  1  0.58747200  0.06058300  0.03585900  1
  C  C6  1  0.91252800  0.43941700  0.53585900  1
  C  C7  1  0.91252800  0.56058300  0.46414100  1
  C  C8  1  0.41252800  0.06058300  0.03585900  1
  C  C9  1  0.41252800  0.93941700  0.96414100  1
  C  C10  1  0.08747200  0.56058300  0.46414100  1
  C  C11  1  0.08747200  0.43941700  0.53585900  1
  C  C12  1  0.66583800  0.96593500  0.87313600  1
  C  C13  1  0.66583800  0.03406500  0.12686400  1
  C  C14  1  0.83416200  0.46593500  0.62686400  1
  C  C15  1  0.83416200  0.53406500  0.37313600  1
  C  C16  1  0.33416200  0.03406500  0.12686400  1
  C  C17  1  0.33416200  0.96593500  0.87313600  1
  C  C18  1  0.16583800  0.53406500  0.37313600  1
  C  C19  1  0.16583800  0.46593500  0.62686400  1
  C  C20  1  0.66507100  0.81398700  0.99703500  1
  C  C21  1  0.66507100  0.18601300  0.00296500  1
  C  C22  1  0.83492900  0.31398700  0.50296500  1
  C  C23  1  0.83492900  0.68601300  0.49703500  1
  C  C24  1  0.33492900  0.18601300  0.00296500  1
  C  C25  1  0.33492900  0.81398700  0.99703500  1
  C  C26  1  0.16507100  0.68601300  0.49703500  1
  C  C27  1  0.16507100  0.31398700  0.50296500  1
  C  C28  1  0.92307100  0.22137400  0.81857700  1
  C  C29  1  0.92307100  0.77862600  0.18142300  1
  C  C30  1  0.57692900  0.72137400  0.68142300  1
  C  C31  1  0.57692900  0.27862600  0.31857700  1
  C  C32  1  0.07692900  0.77862600  0.18142300  1
  C  C33  1  0.07692900  0.22137400  0.81857700  1
  C  C34  1  0.42307100  0.27862600  0.31857700  1
  C  C35  1  0.42307100  0.72137400  0.68142300  1
  C  C36  1  0.00000000  0.78089500  0.80698600  1
  C  C37  1  0.00000000  0.21910500  0.19301400  1
  C  C38  1  0.50000000  0.28089500  0.69301400  1
  C  C39  1  0.50000000  0.71910500  0.30698600  1
  C  C40  1  0.00000000  0.68982400  0.88043500  1
  C  C41  1  0.00000000  0.31017600  0.11956500  1
  C  C42  1  0.50000000  0.18982400  0.61956500  1
  C  C43  1  0.50000000  0.81017600  0.38043500  1
  C  C44  1  0.87196000  0.86176700  0.78880200  1
  C  C45  1  0.87196000  0.13823300  0.21119800  1
  C  C46  1  0.62804000  0.36176700  0.71119800  1
  C  C47  1  0.62804000  0.63823300  0.28880200  1
  C  C48  1  0.12804000  0.13823300  0.21119800  1
  C  C49  1  0.12804000  0.86176700  0.78880200  1
  C  C50  1  0.37196000  0.63823300  0.28880200  1
  C  C51  1  0.37196000  0.36176700  0.71119800  1
  C  C52  1  0.87190300  0.67749900  0.93897200  1
  C  C53  1  0.87190300  0.32250100  0.06102800  1
  C  C54  1  0.62809700  0.17749900  0.56102800  1
  C  C55  1  0.62809700  0.82250100  0.43897200  1
  C  C56  1  0.12809700  0.32250100  0.06102800  1
  C  C57  1  0.12809700  0.67749900  0.93897200  1
  C  C58  1  0.37190300  0.82250100  0.43897200  1
  C  C59  1  0.37190300  0.17749900  0.56102800  1
  C  C60  1  0.84346300  0.10432000  0.78945900  1
  C  C61  1  0.84346300  0.89568000  0.21054100  1
  C  C62  1  0.65653700  0.60432000  0.71054100  1
  C  C63  1  0.65653700  0.39568000  0.28945900  1
  C  C64  1  0.15653700  0.89568000  0.21054100  1
  C  C65  1  0.15653700  0.10432000  0.78945900  1
  C  C66  1  0.34346300  0.39568000  0.28945900  1
  C  C67  1  0.34346300  0.60432000  0.71054100  1
  C  C68  1  0.84362800  0.71824600  0.10579100  1
  C  C69  1  0.84362800  0.28175400  0.89420900  1
  C  C70  1  0.65637200  0.21824600  0.39420900  1
  C  C71  1  0.65637200  0.78175400  0.60579100  1
  C  C72  1  0.15637200  0.28175400  0.89420900  1
  C  C73  1  0.15637200  0.71824600  0.10579100  1
  C  C74  1  0.34362800  0.78175400  0.60579100  1
  C  C75  1  0.34362800  0.21824600  0.39420900  1
  C  C76  1  0.71411700  0.09114300  0.84658800  1
  C  C77  1  0.71411700  0.90885700  0.15341200  1
  C  C78  1  0.78588300  0.59114300  0.65341200  1
  C  C79  1  0.78588300  0.40885700  0.34658800  1
  C  C80  1  0.28588300  0.90885700  0.15341200  1
  C  C81  1  0.28588300  0.09114300  0.84658800  1
  C  C82  1  0.21411700  0.40885700  0.34658800  1
  C  C83  1  0.21411700  0.59114300  0.65341200  1
  C  C84  1  0.71414600  0.79720500  0.08754200  1
  C  C85  1  0.71414600  0.20279500  0.91245800  1
  C  C86  1  0.78585400  0.29720500  0.41245800  1
  C  C87  1  0.78585400  0.70279500  0.58754200  1
  C  C88  1  0.28585400  0.20279500  0.91245800  1
  C  C89  1  0.28585400  0.79720500  0.08754200  1
  C  C90  1  0.21414600  0.70279500  0.58754200  1
  C  C91  1  0.21414600  0.29720500  0.41245800  1
  C  C92  1  0.74787900  0.85106400  0.84601000  1
  C  C93  1  0.74787900  0.14893600  0.15399000  1
  C  C94  1  0.75212100  0.35106400  0.65399000  1
  C  C95  1  0.75212100  0.64893600  0.34601000  1
  C  C96  1  0.25212100  0.14893600  0.15399000  1
  C  C97  1  0.25212100  0.85106400  0.84601000  1
  C  C98  1  0.24787900  0.64893600  0.34601000  1
  C  C99  1  0.24787900  0.35106400  0.65399000  1
  C  C100  1  0.74770500  0.75734200  0.92231800  1
  C  C101  1  0.74770500  0.24265800  0.07768200  1
  C  C102  1  0.75229500  0.25734200  0.57768200  1
  C  C103  1  0.75229500  0.74265800  0.42231800  1
  C  C104  1  0.25229500  0.24265800  0.07768200  1
  C  C105  1  0.25229500  0.75734200  0.92231800  1
  C  C106  1  0.24770500  0.74265800  0.42231800  1
  C  C107  1  0.24770500  0.25734200  0.57768200  1
  C  C108  1  0.92032700  0.99133100  0.75929000  1
  C  C109  1  0.92032700  0.00866900  0.24071000  1
  C  C110  1  0.57967300  0.49133100  0.74071000  1
  C  C111  1  0.57967300  0.50866900  0.25929000  1
  C  C112  1  0.07967300  0.00866900  0.24071000  1
  C  C113  1  0.07967300  0.99133100  0.75929000  1
  C  C114  1  0.42032700  0.50866900  0.25929000  1
  C  C115  1  0.42032700  0.49133100  0.74071000  1
  C  C116  1  0.92061500  0.65798600  0.03295400  1
  C  C117  1  0.92061500  0.34201400  0.96704600  1
  C  C118  1  0.57938500  0.15798600  0.46704600  1
  C  C119  1  0.57938500  0.84201400  0.53295400  1
  C  C120  1  0.07938500  0.34201400  0.96704600  1
  C  C121  1  0.07938500  0.65798600  0.03295400  1