La4Zr8Ni15As16
HEA 稳定MP-ID: mp-1223533 · 空间群: Pm (#6)
基础信息
化学式
La4Zr8Ni15As16
MP-ID
mp-1223533
元素数
4
位点数
43
密度
7.6521
g/cm³
体积
730.12
ų
晶胞参数 a
3.9691
Å
晶胞参数 b
9.4186
Å
晶胞参数 c
19.7077
Å
α 角
82.32
°
β 角
90.00
°
γ 角
90.00
°
晶体系统
Monoclinic
Bravais 格子
aP
点群
m
堆积分数
-
能量属性
形成能/原子
-0.91284
eV/atom
能量/原子
-6.71632
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.7163
eV/atom
体积/原子
16.98
ų
c/a 比
4.9653
电子属性
金属性
金属
带隙 (eV)
0
直接带隙
No
CBM
7.357
磁性属性
磁性
No
总磁矩 (μB)
0.1037
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
1.40e-4
弹性数据不可用
引用与参考
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_La4Zr8Ni15As16 _symmetry_space_group_name_H-M Pm _cell_length_a 9.41854900 _cell_length_b 3.96907200 _cell_length_c 19.70772924 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.68063355 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 6 _chemical_formula_structural La4Zr8Ni15As16 _chemical_formula_sum 'La4 Zr8 Ni15 As16' _cell_volume 730.12241201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '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 La La0 1 0.36415000 0.50000000 0.12211100 1 La La1 1 0.36486300 0.50000000 0.62491500 1 La La2 1 0.62310300 0.00000000 0.87287200 1 La La3 1 0.63611900 0.00000000 0.37737300 1 Zr Zr4 1 0.12755600 0.50000000 0.94706900 1 Zr Zr5 1 0.12838900 0.50000000 0.44741700 1 Zr Zr6 1 0.14193400 0.50000000 0.27307000 1 Zr Zr7 1 0.15290500 0.50000000 0.77406600 1 Zr Zr8 1 0.85818600 0.00000000 0.22686000 1 Zr Zr9 1 0.85965900 0.00000000 0.72759100 1 Zr Zr10 1 0.87046600 0.00000000 0.05129600 1 Zr Zr11 1 0.87227000 0.00000000 0.55330500 1 Ni Ni12 1 0.11467900 0.00000000 0.15943100 1 Ni Ni13 1 0.11520100 0.00000000 0.65955000 1 Ni Ni14 1 0.28823400 0.00000000 0.86370400 1 Ni Ni15 1 0.29044000 0.00000000 0.36230900 1 Ni Ni16 1 0.38751300 0.00000000 0.99083100 1 Ni Ni17 1 0.38936200 0.00000000 0.49030500 1 Ni Ni18 1 0.43441700 0.50000000 0.29609300 1 Ni Ni19 1 0.56556200 0.00000000 0.20376600 1 Ni Ni20 1 0.56760300 0.00000000 0.70412000 1 Ni Ni21 1 0.61131700 0.50000000 0.50938000 1 Ni Ni22 1 0.61207200 0.50000000 0.01058400 1 Ni Ni23 1 0.70924000 0.50000000 0.63794500 1 Ni Ni24 1 0.70991100 0.50000000 0.13819300 1 Ni Ni25 1 0.88489000 0.50000000 0.34037000 1 Ni Ni26 1 0.88744700 0.50000000 0.83946800 1 As As27 1 0.02927700 0.00000000 0.35085400 1 As As28 1 0.02981300 0.00000000 0.85006300 1 As As29 1 0.16636400 0.00000000 0.04205300 1 As As30 1 0.16946200 0.00000000 0.54274500 1 As As31 1 0.33171100 0.00000000 0.24071000 1 As As32 1 0.33504700 0.00000000 0.74311100 1 As As33 1 0.40567500 0.50000000 0.91784500 1 As As34 1 0.40742800 0.50000000 0.41849900 1 As As35 1 0.59255300 0.00000000 0.08164400 1 As As36 1 0.59258000 0.00000000 0.58163500 1 As As37 1 0.66634400 0.50000000 0.75956600 1 As As38 1 0.66817100 0.50000000 0.25920000 1 As As39 1 0.82811900 0.50000000 0.95535700 1 As As40 1 0.83287100 0.50000000 0.45802200 1 As As41 1 0.97036900 0.50000000 0.14900200 1 As As42 1 0.97212800 0.50000000 0.65065100 1
可能的物种
Ni+
Ni2+
Zr2+
Zr+
As3-
La3+