Pr(FeSb3)5

HEA

MP-ID: mp-685871 · 空间群: R-3 (#148)

Materials Project API

基础信息

化学式

Pr(FeSb3)5

MP-ID

mp-685871

元素数

位点数

密度

7.7942

g/cm³

体积

1,914.48

Å³

晶胞参数 a

15.1771

晶胞参数 b

15.1771

晶胞参数 c

15.1771

α 角

50.45

β 角

50.45

γ 角

50.45

晶体系统

Trigonal

Bravais 格子

点群

-3

堆积分数

能量属性

形成能/原子

-0.29273

eV/atom

能量/原子

-5.48704

eV/atom

凸包距离

0.0073

eV/atom

未修正能量

-5.3499

eV/atom

体积/原子

22.79

Å³

c/a 比

1.0000

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)

0.8572

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

4.50e-4

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-685871

关联任务 ID (4 个)

mp-724265 mp-1338203 mp-863792 mp-685871

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_Pr(FeSb3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.17706975
_cell_length_b   15.17706975
_cell_length_c   15.17706968
_cell_angle_alpha   50.44522233
_cell_angle_beta   50.44522233
_cell_angle_gamma   50.44522286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(FeSb3)5
_chemical_formula_sum   'Pr4 Fe20 Sb60'
_cell_volume   1914.48048971
_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
  Pr  Pr0  1  0.20025700  0.20025700  0.20025700  1
  Pr  Pr1  1  0.39995600  0.39995600  0.39995600  1
  Pr  Pr2  1  0.60004400  0.60004400  0.60004400  1
  Pr  Pr3  1  0.79974300  0.79974300  0.79974300  1
  Fe  Fe4  1  0.10094400  0.10094400  0.10094400  1
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe6  1  0.00000000  0.50000000  0.00000000  1
  Fe  Fe7  1  0.30009700  0.30009700  0.30009700  1
  Fe  Fe8  1  0.69710200  0.20185800  0.20199500  1
  Fe  Fe9  1  0.20199500  0.69710200  0.20185800  1
  Fe  Fe10  1  0.60017400  0.59983700  0.10037000  1
  Fe  Fe11  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe12  1  0.89963000  0.39982600  0.40016300  1
  Fe  Fe13  1  0.40016300  0.89963000  0.39982600  1
  Fe  Fe14  1  0.79814200  0.79800500  0.30289800  1
  Fe  Fe15  1  0.69990300  0.69990300  0.69990300  1
  Fe  Fe16  1  0.10037000  0.60017400  0.59983700  1
  Fe  Fe17  1  0.59983700  0.10037000  0.60017400  1
  Fe  Fe18  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe19  1  0.89905600  0.89905600  0.89905600  1
  Fe  Fe20  1  0.30289800  0.79814200  0.79800500  1
  Fe  Fe21  1  0.79800500  0.30289800  0.79814200  1
  Fe  Fe22  1  0.20185800  0.20199500  0.69710200  1
  Fe  Fe23  1  0.39982600  0.40016300  0.89963000  1
  Sb  Sb24  1  0.50223500  0.16507400  0.00209100  1
  Sb  Sb25  1  0.26313000  0.43703200  0.09986800  1
  Sb  Sb26  1  0.19393800  0.70418200  0.03407100  1
  Sb  Sb27  1  0.49947500  0.33619400  0.16510500  1
  Sb  Sb28  1  0.43461500  0.59751300  0.09969500  1
  Sb  Sb29  1  0.23178600  0.90206600  0.06212800  1
  Sb  Sb30  1  0.70029700  0.36572100  0.20246600  1
  Sb  Sb31  1  0.46364800  0.63513500  0.30032800  1
  Sb  Sb32  1  0.96510100  0.29976400  0.13605000  1
  Sb  Sb33  1  0.76572700  0.60248200  0.10034500  1
  Sb  Sb34  1  0.39751800  0.89965500  0.23427300  1
  Sb  Sb35  1  0.70023600  0.86395000  0.03489900  1
  Sb  Sb36  1  0.69967200  0.53635200  0.36486500  1
  Sb  Sb37  1  0.00209100  0.50223500  0.16507400  1
  Sb  Sb38  1  0.63427900  0.79753400  0.29970300  1
  Sb  Sb39  1  0.43703200  0.09986800  0.26313000  1
  Sb  Sb40  1  0.93787200  0.76821400  0.09793400  1
  Sb  Sb41  1  0.90030500  0.56538500  0.40248700  1
  Sb  Sb42  1  0.70418200  0.03407100  0.19393800  1
  Sb  Sb43  1  0.66380600  0.83489500  0.50052500  1
  Sb  Sb44  1  0.16510500  0.49947500  0.33619400  1
  Sb  Sb45  1  0.96592900  0.80606200  0.29581800  1
  Sb  Sb46  1  0.59751300  0.09969500  0.43461500  1
  Sb  Sb47  1  0.90206600  0.06212800  0.23178600  1
  Sb  Sb48  1  0.90013200  0.73687000  0.56296800  1
  Sb  Sb49  1  0.20246600  0.70029700  0.36572100  1
  Sb  Sb50  1  0.83492600  0.99790900  0.49776500  1
  Sb  Sb51  1  0.63513500  0.30032800  0.46364800  1
  Sb  Sb52  1  0.13605000  0.96510100  0.29976400  1
  Sb  Sb53  1  0.10034500  0.76572700  0.60248200  1
  Sb  Sb54  1  0.89965500  0.23427300  0.39751800  1
  Sb  Sb55  1  0.86395000  0.03489900  0.70023600  1
  Sb  Sb56  1  0.36486500  0.69967200  0.53635200  1
  Sb  Sb57  1  0.16507400  0.00209100  0.50223500  1
  Sb  Sb58  1  0.79753400  0.29970300  0.63427900  1
  Sb  Sb59  1  0.09986800  0.26313000  0.43703200  1
  Sb  Sb60  1  0.09793400  0.93787200  0.76821400  1
  Sb  Sb61  1  0.40248700  0.90030500  0.56538500  1
  Sb  Sb62  1  0.03407100  0.19393800  0.70418200  1
  Sb  Sb63  1  0.83489500  0.50052500  0.66380600  1
  Sb  Sb64  1  0.33619400  0.16510500  0.49947500  1
  Sb  Sb65  1  0.29581800  0.96592900  0.80606200  1
  Sb  Sb66  1  0.09969500  0.43461500  0.59751300  1
  Sb  Sb67  1  0.06212800  0.23178600  0.90206600  1
  Sb  Sb68  1  0.56296800  0.90013200  0.73687000  1
  Sb  Sb69  1  0.36572100  0.20246600  0.70029700  1
  Sb  Sb70  1  0.99790900  0.49776500  0.83492600  1
  Sb  Sb71  1  0.30032800  0.46364800  0.63513500  1
  Sb  Sb72  1  0.29976400  0.13605000  0.96510100  1
  Sb  Sb73  1  0.60248200  0.10034500  0.76572700  1
  Sb  Sb74  1  0.23427300  0.39751800  0.89965500  1
  Sb  Sb75  1  0.03489900  0.70023600  0.86395000  1
  Sb  Sb76  1  0.53635200  0.36486500  0.69967200  1
  Sb  Sb77  1  0.29970300  0.63427900  0.79753400  1
  Sb  Sb78  1  0.76821400  0.09793400  0.93787200  1
  Sb  Sb79  1  0.56538500  0.40248700  0.90030500  1
  Sb  Sb80  1  0.50052500  0.66380600  0.83489500  1
  Sb  Sb81  1  0.80606200  0.29581800  0.96592900  1
  Sb  Sb82  1  0.73687000  0.56296800  0.90013200  1
  Sb  Sb83  1  0.49776500  0.83492600  0.99790900  1

可能的物种

Fe3+ Sb1.20- Pr3+