Ce2Fe17N3

HEA

MP-ID: mp-5662 · 空间群: R-3m (#166)

Materials Project API

基础信息

化学式
Ce2Fe17N3
MP-ID
mp-5662
元素数
3
位点数
22
密度
7.7327
g/cm³
体积
273.07
ų
晶胞参数 a
6.5292
Å
晶胞参数 b
6.5292
Å
晶胞参数 c
6.5292
Å
α 角
83.31
°
β 角
83.31
°
γ 角
83.31
°
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
-0.27104
eV/atom
能量/原子
-8.49282
eV/atom
凸包距离
0.0624
eV/atom
未修正能量
-8.4436
eV/atom
体积/原子
12.41
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)
37.5736
磁有序
FiM
磁性位点数
19
磁化强度/体积 (μB/ų)
1.38e-1

弹性属性

KVRH (GPa)
151.877
GVRH (GPa)
78.895
杨氏模量 E (GPa)
201.751
泊松比 ν
0.279
Pugh 比 K/G
1.925
柯西压力 (GPa)
20.385
维氏硬度估算 (GPa)
8.968
韧性
Ductile
各向异性
0.105
Grüneisen 参数
1.647
拉梅 λ (GPa)
99.280

引用与参考

Materials Project 官方页面
https://next-gen.materialsproject.org/materials/mp-5662
关联任务 ID (36 个)
mp-2920480 mp-2919866 mp-2920114 mp-2919890 mp-2920716 mp-2920210 mp-2920148 mp-2920718 mp-2135436 mp-1000679 mp-2920022 mp-1667909 mp-2926587 mp-2919971 mp-2920481 +21 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_Ce2Fe17N3
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   8.67947789
_cell_length_b   8.67947789
_cell_length_c   12.55670777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   166
_chemical_formula_structural   Ce2Fe17N3
_chemical_formula_sum   'Ce6 Fe51 N9'
_cell_volume   819.20693663
_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
  Ce  Ce0  6  0.00000000  0.00000000  0.34302500  1
  Fe  Fe1  18  0.00000000  0.28136800  0.00000000  1
  Fe  Fe2  18  0.01015733  0.50507867  0.84721567  1
  Fe  Fe3  9  0.00000000  0.50000000  0.50000000  1
  Fe  Fe4  6  0.00000000  0.00000000  0.09493600  1
  N  N5  9  0.00000000  0.50000000  0.00000000  1