Ca2UO17

HEA

MP-ID: mp-1205219 · 空间群: Pbcn (#60)

Materials Project API

基础信息

化学式

Ca2UO17

MP-ID

mp-1205219

元素数

位点数

密度

2.8604

g/cm³

体积

1,370.45

Å³

晶胞参数 a

9.1170

晶胞参数 b

11.5594

晶胞参数 c

13.0040

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

-1.09806

eV/atom

能量/原子

-6.06896

eV/atom

凸包距离

0.3612

eV/atom

未修正能量

-5.9321

eV/atom

体积/原子

17.13

Å³

c/a 比

1.4263

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)

39.4210

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

2.88e-2

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-1205219

关联任务 ID (2 个)

mp-1205219 mp-1985786

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_Ca2UO17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11704200
_cell_length_b   11.55935200
_cell_length_c   13.00396900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2UO17
_chemical_formula_sum   'Ca8 U4 O68'
_cell_volume   1370.45055119
_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
  Ca  Ca0  1  0.81891800  0.53114800  0.53216200  1
  Ca  Ca1  1  0.68108200  0.96885200  0.03216200  1
  Ca  Ca2  1  0.31891800  0.96885200  0.46783800  1
  Ca  Ca3  1  0.18108200  0.53114800  0.96783800  1
  Ca  Ca4  1  0.18108200  0.46885200  0.46783800  1
  Ca  Ca5  1  0.31891800  0.03114800  0.96783800  1
  Ca  Ca6  1  0.68108200  0.03114800  0.53216200  1
  Ca  Ca7  1  0.81891800  0.46885200  0.03216200  1
  U  U8  1  0.50000000  0.87562000  0.25000000  1
  U  U9  1  0.00000000  0.62438000  0.75000000  1
  U  U10  1  0.50000000  0.12438000  0.75000000  1
  U  U11  1  0.00000000  0.37562000  0.25000000  1
  O  O12  1  0.44497800  0.89936200  0.07587300  1
  O  O13  1  0.05502200  0.60063800  0.57587300  1
  O  O14  1  0.94497800  0.60063800  0.92412700  1
  O  O15  1  0.55502200  0.89936200  0.42412700  1
  O  O16  1  0.55502200  0.10063800  0.92412700  1
  O  O17  1  0.94497800  0.39936200  0.42412700  1
  O  O18  1  0.05502200  0.39936200  0.07587300  1
  O  O19  1  0.44497800  0.10063800  0.57587300  1
  O  O20  1  0.46375000  0.01570800  0.12374600  1
  O  O21  1  0.03625000  0.48429200  0.62374600  1
  O  O22  1  0.96375000  0.48429200  0.87625400  1
  O  O23  1  0.53625000  0.01570800  0.37625400  1
  O  O24  1  0.53625000  0.98429200  0.87625400  1
  O  O25  1  0.96375000  0.51570800  0.37625400  1
  O  O26  1  0.03625000  0.51570800  0.12374600  1
  O  O27  1  0.46375000  0.98429200  0.62374600  1
  O  O28  1  0.52374800  0.67521100  0.29805500  1
  O  O29  1  0.97625200  0.82478900  0.79805500  1
  O  O30  1  0.02374800  0.82478900  0.70194500  1
  O  O31  1  0.47625200  0.67521100  0.20194500  1
  O  O32  1  0.47625200  0.32478900  0.70194500  1
  O  O33  1  0.02374800  0.17521100  0.20194500  1
  O  O34  1  0.97625200  0.17521100  0.29805500  1
  O  O35  1  0.52374800  0.32478900  0.79805500  1
  O  O36  1  0.69191800  0.88017400  0.20061100  1
  O  O37  1  0.80808200  0.61982600  0.70061100  1
  O  O38  1  0.19191800  0.61982600  0.79938900  1
  O  O39  1  0.30808200  0.88017400  0.29938900  1
  O  O40  1  0.30808200  0.11982600  0.79938900  1
  O  O41  1  0.19191800  0.38017400  0.29938900  1
  O  O42  1  0.80808200  0.38017400  0.20061100  1
  O  O43  1  0.69191800  0.11982600  0.70061100  1
  O  O44  1  0.77380800  0.17898100  0.06166200  1
  O  O45  1  0.72619200  0.32101900  0.56166200  1
  O  O46  1  0.27380800  0.32101900  0.93833800  1
  O  O47  1  0.22619200  0.17898100  0.43833800  1
  O  O48  1  0.22619200  0.82101900  0.93833800  1
  O  O49  1  0.27380800  0.67898100  0.43833800  1
  O  O50  1  0.72619200  0.67898100  0.06166200  1
  O  O51  1  0.77380800  0.82101900  0.56166200  1
  O  O52  1  0.71195000  0.24617100  0.49170900  1
  O  O53  1  0.78805000  0.25382900  0.99170900  1
  O  O54  1  0.21195000  0.25382900  0.50829100  1
  O  O55  1  0.28805000  0.24617100  0.00829100  1
  O  O56  1  0.28805000  0.75382900  0.50829100  1
  O  O57  1  0.21195000  0.74617100  0.00829100  1
  O  O58  1  0.78805000  0.74617100  0.49170900  1
  O  O59  1  0.71195000  0.75382900  0.99170900  1
  O  O60  1  0.52677600  0.58493400  0.59680700  1
  O  O61  1  0.97322400  0.91506600  0.09680700  1
  O  O62  1  0.02677600  0.91506600  0.40319300  1
  O  O63  1  0.47322400  0.58493400  0.90319300  1
  O  O64  1  0.47322400  0.41506600  0.40319300  1
  O  O65  1  0.02677600  0.08493400  0.90319300  1
  O  O66  1  0.97322400  0.08493400  0.59680700  1
  O  O67  1  0.52677600  0.41506600  0.09680700  1
  O  O68  1  0.59621700  0.46187200  0.40062100  1
  O  O69  1  0.90378300  0.03812800  0.90062100  1
  O  O70  1  0.09621700  0.03812800  0.59937900  1
  O  O71  1  0.40378300  0.46187200  0.09937900  1
  O  O72  1  0.40378300  0.53812800  0.59937900  1
  O  O73  1  0.09621700  0.96187200  0.09937900  1
  O  O74  1  0.90378300  0.96187200  0.40062100  1
  O  O75  1  0.59621700  0.53812800  0.90062100  1
  O  O76  1  0.50000000  0.21412500  0.25000000  1
  O  O77  1  0.00000000  0.28587500  0.75000000  1
  O  O78  1  0.50000000  0.78587500  0.75000000  1
  O  O79  1  0.00000000  0.71412500  0.25000000  1