CsU2(AsO9)2

HEA

MP-ID: mp-1197882 · 空间群: P2_1/c (#14)

Materials Project API

基础信息

化学式

CsU2(AsO9)2

MP-ID

mp-1197882

元素数

位点数

密度

3.8904

g/cm³

体积

1,787.21

Å³

晶胞参数 a

7.2449

晶胞参数 b

14.5814

晶胞参数 c

22.2010

α 角

49.64

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

-1.63067

eV/atom

能量/原子

-6.93043

eV/atom

凸包距离

0.3054

eV/atom

未修正能量

-6.8044

eV/atom

体积/原子

19.43

Å³

c/a 比

3.0644

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)

2.8896

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

1.62e-3

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-1197882

关联任务 ID (2 个)

mp-1336791 mp-1197882

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_CsU2(AsO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24487100
_cell_length_b   14.58136100
_cell_length_c   22.20103529
_cell_angle_alpha   49.64367812
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsU2(AsO9)2
_chemical_formula_sum   'Cs4 U8 As8 O72'
_cell_volume   1787.20861704
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.87850400  0.80300700  0.24860100  1
  Cs  Cs1  1  0.62149600  0.80300700  0.74860100  1
  Cs  Cs2  1  0.12149600  0.19699300  0.75139900  1
  Cs  Cs3  1  0.37850400  0.19699300  0.25139900  1
  U  U4  1  0.75082800  0.92822200  0.44654800  1
  U  U5  1  0.74917200  0.92822200  0.94654800  1
  U  U6  1  0.24917200  0.07177800  0.55345200  1
  U  U7  1  0.25082800  0.07177800  0.05345200  1
  U  U8  1  0.74898200  0.43159800  0.44274900  1
  U  U9  1  0.75101800  0.43159800  0.94274900  1
  U  U10  1  0.25101800  0.56840200  0.55725100  1
  U  U11  1  0.24898200  0.56840200  0.05725100  1
  As  As12  1  0.75095800  0.62549000  0.49958400  1
  As  As13  1  0.74904200  0.62549000  0.99958400  1
  As  As14  1  0.24904200  0.37451000  0.50041600  1
  As  As15  1  0.25095800  0.37451000  0.00041600  1
  As  As16  1  0.75042200  0.12647700  0.49865600  1
  As  As17  1  0.74957800  0.12647700  0.99865600  1
  As  As18  1  0.24957800  0.87352300  0.50134400  1
  As  As19  1  0.25042200  0.87352300  0.00134400  1
  O  O20  1  0.74830800  0.32476800  0.55020200  1
  O  O21  1  0.75169200  0.32476800  0.05020200  1
  O  O22  1  0.25169200  0.67523200  0.44979800  1
  O  O23  1  0.24830800  0.67523200  0.94979800  1
  O  O24  1  0.75595100  0.82301000  0.55417100  1
  O  O25  1  0.74404900  0.82301000  0.05417100  1
  O  O26  1  0.24404900  0.17699000  0.44582900  1
  O  O27  1  0.25595100  0.17699000  0.94582900  1
  O  O28  1  0.75546600  0.54433000  0.33421800  1
  O  O29  1  0.74453400  0.54433000  0.83421800  1
  O  O30  1  0.24453400  0.45567000  0.66578200  1
  O  O31  1  0.25546600  0.45567000  0.16578200  1
  O  O32  1  0.73744200  0.03884500  0.33876200  1
  O  O33  1  0.76255800  0.03884500  0.83876200  1
  O  O34  1  0.26255800  0.96115500  0.66123800  1
  O  O35  1  0.23744200  0.96115500  0.16123800  1
  O  O36  1  0.55923300  0.55414200  0.55895300  1
  O  O37  1  0.94076700  0.55414200  0.05895300  1
  O  O38  1  0.44076700  0.44585800  0.44104700  1
  O  O39  1  0.05923300  0.44585800  0.94104700  1
  O  O40  1  0.56204600  0.05242800  0.55868300  1
  O  O41  1  0.93795400  0.05242800  0.05868300  1
  O  O42  1  0.43795400  0.94757200  0.44131700  1
  O  O43  1  0.06204600  0.94757200  0.94131700  1
  O  O44  1  0.77810900  0.08967800  0.43984400  1
  O  O45  1  0.72189100  0.08967800  0.93984400  1
  O  O46  1  0.22189100  0.91032200  0.56015600  1
  O  O47  1  0.27810900  0.91032200  0.06015600  1
  O  O48  1  0.77664200  0.59242900  0.43859700  1
  O  O49  1  0.72335800  0.59242900  0.93859700  1
  O  O50  1  0.22335800  0.40757100  0.56140300  1
  O  O51  1  0.27664200  0.40757100  0.06140300  1
  O  O52  1  0.72241600  0.28003900  0.44022100  1
  O  O53  1  0.77758400  0.28003900  0.94022100  1
  O  O54  1  0.27758400  0.71996100  0.55977900  1
  O  O55  1  0.22241600  0.71996100  0.05977900  1
  O  O56  1  0.72625800  0.77854600  0.44128900  1
  O  O57  1  0.77374200  0.77854600  0.94128900  1
  O  O58  1  0.27374200  0.22145400  0.55871100  1
  O  O59  1  0.22625800  0.22145400  0.05871100  1
  O  O60  1  0.94165200  0.57856000  0.55957400  1
  O  O61  1  0.55834800  0.57856000  0.05957400  1
  O  O62  1  0.05834800  0.42144000  0.44042600  1
  O  O63  1  0.44165200  0.42144000  0.94042600  1
  O  O64  1  0.93910200  0.07954400  0.55940800  1
  O  O65  1  0.56089800  0.07954400  0.05940800  1
  O  O66  1  0.06089800  0.92045600  0.44059200  1
  O  O67  1  0.43910200  0.92045600  0.94059200  1
  O  O68  1  0.60179800  0.06742300  0.71049500  1
  O  O69  1  0.89820200  0.06742300  0.21049500  1
  O  O70  1  0.39820200  0.93257700  0.28950500  1
  O  O71  1  0.10179800  0.93257700  0.78950500  1
  O  O72  1  0.38664500  0.58205000  0.74010400  1
  O  O73  1  0.11335500  0.58205000  0.24010400  1
  O  O74  1  0.61335500  0.41795000  0.25989600  1
  O  O75  1  0.88664500  0.41795000  0.75989600  1
  O  O76  1  0.76968500  0.05996900  0.70578000  1
  O  O77  1  0.73031500  0.05996900  0.20578000  1
  O  O78  1  0.23031500  0.94003100  0.29422000  1
  O  O79  1  0.26968500  0.94003100  0.79422000  1
  O  O80  1  0.05523300  0.70624300  0.72155800  1
  O  O81  1  0.44476700  0.70624300  0.22155800  1
  O  O82  1  0.94476700  0.29375700  0.27844200  1
  O  O83  1  0.55523300  0.29375700  0.77844200  1
  O  O84  1  0.60902200  0.27594700  0.73439600  1
  O  O85  1  0.89097800  0.27594700  0.23439600  1
  O  O86  1  0.39097800  0.72405300  0.26560400  1
  O  O87  1  0.10902200  0.72405300  0.76560400  1
  O  O88  1  0.87264900  0.52554700  0.72431700  1
  O  O89  1  0.62735100  0.52554700  0.22431700  1
  O  O90  1  0.12735100  0.47445300  0.27568300  1
  O  O91  1  0.37264900  0.47445300  0.77568300  1