Ba(Ni2B)6

HEA 稳定

MP-ID: mp-17236 · 空间群: R-3m (#166)

Materials Project API

基础信息

化学式
Ba(Ni2B)6
MP-ID
mp-17236
元素数
3
位点数
19
密度
7.5931
g/cm³
体积
198.24
ų
晶胞参数 a
6.0845
Å
晶胞参数 b
6.0845
Å
晶胞参数 c
6.0845
Å
α 角
104.69
°
β 角
104.69
°
γ 角
104.69
°
晶体系统
Trigonal
Bravais 格子
hR
点群
-3m
堆积分数
-

能量属性

形成能/原子
-0.31110
eV/atom
能量/原子
-6.17199
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.5851
eV/atom
体积/原子
10.43
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
No
总磁矩 (μB)
0.0000
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
0.00e+0

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-17236
关联任务 ID (13 个)
mp-937457 mp-2545125 mp-939984 mp-1674081 mp-1609067 mp-1831447 mp-17236 mp-2749298 mp-916872 mp-2182249 mp-2746725 mp-1435210 mp-2032549

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_Ba(Ni2B)6
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   9.63393127
_cell_length_b   9.63393127
_cell_length_c   7.39924607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   166
_chemical_formula_structural   Ba(Ni2B)6
_chemical_formula_sum   'Ba3 Ni36 B18'
_cell_volume   594.73731711
_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
  Ba  Ba0  3  0.00000000  0.00000000  0.00000000  1
  Ni  Ni1  18  0.00000000  0.36705603  0.50000000  1
  Ni  Ni2  18  0.09321263  0.18642526  0.37425612  1
  B  B3  18  0.05661152  0.52830576  0.29792551  1

可能的物种

Ni1.33+ B3- Ba2+