BaLi2(MgSi)2

HEA 稳定

MP-ID: mp-570771 · 空间群: R-3m (#166)

Materials Project API

基础信息

化学式
BaLi2(MgSi)2
MP-ID
mp-570771
元素数
4
位点数
7
密度
2.6822
g/cm³
体积
158.48
ų
晶胞参数 a
4.5807
Å
晶胞参数 b
4.5807
Å
晶胞参数 c
9.1134
Å
α 角
75.44
°
β 角
75.44
°
γ 角
60.00
°
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
-0.27944
eV/atom
能量/原子
-3.11492
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-3.1352
eV/atom
体积/原子
22.64
ų
c/a 比
1.9895

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

弹性属性

KVRH (GPa)
39.487
GVRH (GPa)
29.927
杨氏模量 E (GPa)
71.674
泊松比 ν
0.197
Pugh 比 K/G
1.319
柯西压力 (GPa)
-10.391
维氏硬度估算 (GPa)
7.560
韧性
Brittle
各向异性
0.434
Grüneisen 参数
1.276
拉梅 λ (GPa)
19.536

引用与参考

Materials Project 官方页面
https://next-gen.materialsproject.org/materials/mp-570771
关联任务 ID (35 个)
mp-1265076 mp-2881901 mp-1262848 mp-927078 mp-2881922 mp-2280657 mp-2881933 mp-2872517 mp-926549 mp-570771 mp-1419280 mp-2881798 mp-2881807 mp-2881851 mp-2881794 +20 more

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_BaLi2(MgSi)2
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   4.58070211
_cell_length_b   4.58070211
_cell_length_c   26.16381421
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   166
_chemical_formula_structural   BaLi2(MgSi)2
_chemical_formula_sum   'Ba3 Li6 Mg6 Si6'
_cell_volume   475.44007659
_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
  Li  Li1  6  0.00000000  0.00000000  0.42955600  1
  Mg  Mg2  6  0.00000000  0.00000000  0.13567800  1
  Si  Si3  6  0.00000000  0.00000000  0.24210100  1

可能的物种

Mg2+ Li+ Si4- Ba2+