CeAl7Au3

HEA

MP-ID: mp-11031 · 空间群: R-3c (#167)

Materials Project API

基础信息

化学式
CeAl7Au3
MP-ID
mp-11031
元素数
3
位点数
22
密度
7.4829
g/cm³
体积
408.26
ų
晶胞参数 a
8.4940
Å
晶胞参数 b
8.4940
Å
晶胞参数 c
8.4940
Å
α 角
57.49
°
β 角
57.49
°
γ 角
57.49
°
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
-0.49224
eV/atom
能量/原子
-4.30839
eV/atom
凸包距离
0.0020
eV/atom
未修正能量
-4.3084
eV/atom
体积/原子
18.56
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)
1.3023
磁有序
FM
磁性位点数
2
磁化强度/体积 (μB/ų)
3.19e-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-11031
关联任务 ID (13 个)
mp-917674 mp-1254536 mp-927642 mp-1688290 mp-2690432 mp-2169100 mp-1611107 mp-1265183 mp-11031 mp-1427326 mp-1822364 mp-1261897 mp-928476

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_CeAl7Au3
_symmetry_space_group_name_H-M   R-3c
_cell_length_a   8.16909397
_cell_length_b   8.16909397
_cell_length_c   21.19262879
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   167
_chemical_formula_structural   CeAl7Au3
_chemical_formula_sum   'Ce6 Al42 Au18'
_cell_volume   1224.79455446
_cell_formula_units_Z   6
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+1/2'
  8  '-y, -x, z+1/2'
  9  'x-y, -y, -z+1/2'
  10  '-x+y, y, z+1/2'
  11  '-x, -x+y, -z+1/2'
  12  'x, x-y, z+1/2'
  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+5/6'
  20  '-y+2/3, -x+1/3, z+5/6'
  21  'x-y+2/3, -y+1/3, -z+5/6'
  22  '-x+y+2/3, y+1/3, z+5/6'
  23  '-x+2/3, -x+y+1/3, -z+5/6'
  24  'x+2/3, x-y+1/3, z+5/6'
  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+1/6'
  32  '-y+1/3, -x+2/3, z+1/6'
  33  'x-y+1/3, -y+2/3, -z+1/6'
  34  '-x+y+1/3, y+2/3, z+1/6'
  35  '-x+1/3, -x+y+2/3, -z+1/6'
  36  'x+1/3, x-y+2/3, z+1/6'
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  0.00000000  1
  Al  Al1  36  0.01104400  0.20540500  0.63636100  1
  Al  Al2  6  0.00000000  0.00000000  0.25000000  1
  Au  Au3  18  0.00000000  0.32029500  0.75000000  1