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
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+