Ce3Y(InAu2)4

HEA

MP-ID: mp-1227521 · 空间群: R-3m (#166)

Materials Project API

基础信息

化学式
Ce3Y(InAu2)4
MP-ID
mp-1227521
元素数
4
位点数
16
密度
11.8455
g/cm³
体积
356.66
ų
晶胞参数 a
16.2059
Å
晶胞参数 b
16.2059
Å
晶胞参数 c
16.2059
Å
α 角
18.05
°
β 角
18.05
°
γ 角
18.05
°
晶体系统
Trigonal
Bravais 格子
aP
点群
-3m
堆积分数
-

能量属性

形成能/原子
-0.63120
eV/atom
能量/原子
-4.47793
eV/atom
凸包距离
0.0169
eV/atom
未修正能量
-4.4779
eV/atom
体积/原子
22.29
ų
c/a 比
1.0000

电子属性

金属性
金属
带隙 (eV)
0
直接带隙
No
CBM
N/A

磁性属性

磁性
Yes
总磁矩 (μB)
2.1102
磁有序
FM
磁性位点数
3
磁化强度/体积 (μB/ų)
5.92e-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-1227521
关联任务 ID (3 个)
mp-1369526 mp-1227521 mp-1844066

CIF 晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# generated using pymatgen
data_Ce3Y(InAu2)4
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   5.08331427
_cell_length_b   5.08331427
_cell_length_c   47.81367093
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   166
_chemical_formula_structural   Ce3Y(InAu2)4
_chemical_formula_sum   'Ce9 Y3 In12 Au24'
_cell_volume   1069.98241443
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, x-y, z'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-x+2/3, -y+1/3, -z+1/3'
  15  '-y+2/3, x-y+1/3, z+1/3'
  16  'y+2/3, -x+y+1/3, -z+1/3'
  17  '-x+y+2/3, -x+1/3, z+1/3'
  18  'x-y+2/3, x+1/3, -z+1/3'
  19  'y+2/3, x+1/3, -z+1/3'
  20  '-y+2/3, -x+1/3, z+1/3'
  21  'x-y+2/3, -y+1/3, -z+1/3'
  22  '-x+y+2/3, y+1/3, z+1/3'
  23  '-x+2/3, -x+y+1/3, -z+1/3'
  24  'x+2/3, x-y+1/3, z+1/3'
  25  'x+1/3, y+2/3, z+2/3'
  26  '-x+1/3, -y+2/3, -z+2/3'
  27  '-y+1/3, x-y+2/3, z+2/3'
  28  'y+1/3, -x+y+2/3, -z+2/3'
  29  '-x+y+1/3, -x+2/3, z+2/3'
  30  'x-y+1/3, x+2/3, -z+2/3'
  31  'y+1/3, x+2/3, -z+2/3'
  32  '-y+1/3, -x+2/3, z+2/3'
  33  'x-y+1/3, -y+2/3, -z+2/3'
  34  '-x+y+1/3, y+2/3, z+2/3'
  35  '-x+1/3, -x+y+2/3, -z+2/3'
  36  'x+1/3, x-y+2/3, z+2/3'
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
  Ce  Ce0  6  0.00000000  0.00000000  0.25034000  1
  Ce  Ce1  3  -0.00000000  -0.00000000  0.50000000  1
  Y  Y2  3  0.00000000  0.00000000  0.00000000  1
  In  In3  6  0.00000000  0.00000000  0.12450900  1
  In  In4  6  0.00000000  0.00000000  0.37508200  1
  Au  Au5  6  0.00000000  0.00000000  0.06333500  1
  Au  Au6  6  0.00000000  0.00000000  0.18630300  1
  Au  Au7  6  0.00000000  0.00000000  0.31536100  1
  Au  Au8  6  0.00000000  0.00000000  0.43575100  1