基础信息
化学式
Dy2Ni22C3
MP-ID
mp-1197710
元素数
3
位点数
108
密度
8.9928
g/cm³
体积
1,220.40
ų
晶胞参数 a
9.3505
Å
晶胞参数 b
9.3505
Å
晶胞参数 c
14.5069
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.81
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.12592
eV/atom
能量/原子
-6.20343
eV/atom
凸包距离
0.0197
eV/atom
未修正能量
-6.2034
eV/atom
体积/原子
11.30
ų
c/a 比
1.5515
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
2.5198
μB
磁有序
FM
磁性位点数
18
磁化强度/体积
0.002060
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Ni · 0.815
元素家族
3d-TM
溶质分数
0.185
间隙分数
0.111
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.6038
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.0200
J/mol·K
Ω 参数
0.6957
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
17.038%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2835
越小混合越稳定
VEC
9.333
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-14.123
kJ/mol 且负值为放热混合
熵归一化
0.5496
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1197710
参考引用
The crystal structure and related material properties of Dy2Ni22C3 were obtained from the Materials Project database (MP-ID: mp-1197710, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
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_Dy2Ni22C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35053869
_cell_length_b 9.35053869
_cell_length_c 14.50687585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.80866957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ni22C3
_chemical_formula_sum 'Dy8 Ni88 C12'
_cell_volume 1220.39952785
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
Dy Dy0 1 0.81496113 0.68503887 0.25000000 1.0
Dy Dy1 1 0.68503887 0.81496113 0.75000000 1.0
Dy Dy2 1 0.18503887 0.31496113 0.75000000 1.0
Dy Dy3 1 0.31496113 0.18503887 0.25000000 1.0
Dy Dy4 1 0.70699951 0.29300049 0.52810771 1.0
Dy Dy5 1 0.29300049 0.70699951 0.47189229 1.0
Dy Dy6 1 0.79300049 0.20699951 0.02810771 1.0
Dy Dy7 1 0.20699951 0.79300049 0.97189229 1.0
Ni Ni8 1 0.92840005 0.43039044 0.18197897 1.0
Ni Ni9 1 0.43039044 0.92840005 0.81802103 1.0
Ni Ni10 1 0.93039044 0.42840005 0.68197897 1.0
Ni Ni11 1 0.42840005 0.93039044 0.31802103 1.0
Ni Ni12 1 0.07159995 0.56960956 0.81802103 1.0
Ni Ni13 1 0.56960956 0.07159995 0.18197897 1.0
Ni Ni14 1 0.06960956 0.57159995 0.31802103 1.0
Ni Ni15 1 0.57159995 0.06960956 0.68197897 1.0
Ni Ni16 1 0.56048809 0.43951191 0.34065304 1.0
Ni Ni17 1 0.43951191 0.56048809 0.65934696 1.0
Ni Ni18 1 0.93951191 0.06048809 0.84065304 1.0
Ni Ni19 1 0.06048809 0.93951191 0.15934696 1.0
Ni Ni20 1 0.00905763 0.76838975 0.42229591 1.0
Ni Ni21 1 0.76838975 0.00905763 0.57770409 1.0
Ni Ni22 1 0.26838975 0.50905763 0.92229591 1.0
Ni Ni23 1 0.50905763 0.26838975 0.07770409 1.0
Ni Ni24 1 0.99094237 0.23161025 0.57770409 1.0
Ni Ni25 1 0.23161025 0.99094237 0.42229591 1.0
Ni Ni26 1 0.73161025 0.49094237 0.07770409 1.0
Ni Ni27 1 0.49094237 0.73161025 0.92229591 1.0
Ni Ni28 1 0.75127749 0.59657009 0.44949154 1.0
Ni Ni29 1 0.59657009 0.75127749 0.55050846 1.0
Ni Ni30 1 0.09657009 0.25127749 0.94949154 1.0
Ni Ni31 1 0.25127749 0.09657009 0.05050846 1.0
Ni Ni32 1 0.24872251 0.40342991 0.55050846 1.0
Ni Ni33 1 0.40342991 0.24872251 0.44949154 1.0
Ni Ni34 1 0.90342991 0.74872251 0.05050846 1.0
Ni Ni35 1 0.74872251 0.90342991 0.94949154 1.0
Ni Ni36 1 0.14133238 0.21180045 0.42694305 1.0
Ni Ni37 1 0.21180045 0.14133238 0.57305695 1.0
Ni Ni38 1 0.71180045 0.64133238 0.92694305 1.0
Ni Ni39 1 0.64133238 0.71180045 0.07305695 1.0
Ni Ni40 1 0.85866762 0.78819955 0.57305695 1.0
Ni Ni41 1 0.78819955 0.85866762 0.42694305 1.0
Ni Ni42 1 0.28819955 0.35866762 0.07305695 1.0
Ni Ni43 1 0.35866762 0.28819955 0.92694305 1.0
Ni Ni44 1 0.82100164 0.39541197 0.34375145 1.0
Ni Ni45 1 0.39541197 0.82100164 0.65624855 1.0
Ni Ni46 1 0.89541197 0.32100164 0.84375145 1.0
Ni Ni47 1 0.32100164 0.89541197 0.15624855 1.0
Ni Ni48 1 0.17899836 0.60458803 0.65624855 1.0
Ni Ni49 1 0.60458803 0.17899836 0.34375145 1.0
Ni Ni50 1 0.10458803 0.67899836 0.15624855 1.0
Ni Ni51 1 0.67899836 0.10458803 0.84375145 1.0
Ni Ni52 1 0.94921350 0.79685707 0.86975677 1.0
Ni Ni53 1 0.79685707 0.94921350 0.13024323 1.0
Ni Ni54 1 0.29685707 0.44921350 0.36975677 1.0
Ni Ni55 1 0.44921350 0.29685707 0.63024323 1.0
Ni Ni56 1 0.05078650 0.20314293 0.13024323 1.0
Ni Ni57 1 0.20314293 0.05078650 0.86975677 1.0
Ni Ni58 1 0.70314293 0.55078650 0.63024323 1.0
Ni Ni59 1 0.55078650 0.70314293 0.36975677 1.0
Ni Ni60 1 0.04668787 0.29232668 0.29851861 1.0
Ni Ni61 1 0.29232668 0.04668787 0.70148139 1.0
Ni Ni62 1 0.79232668 0.54668787 0.79851861 1.0
Ni Ni63 1 0.54668787 0.79232668 0.20148139 1.0
Ni Ni64 1 0.95331213 0.70767332 0.70148139 1.0
Ni Ni65 1 0.70767332 0.95331213 0.29851861 1.0
Ni Ni66 1 0.20767332 0.45331213 0.20148139 1.0
Ni Ni67 1 0.45331213 0.20767332 0.79851861 1.0
Ni Ni68 1 0.81895162 0.18104838 0.23279353 1.0
Ni Ni69 1 0.18104838 0.81895162 0.76720647 1.0
Ni Ni70 1 0.68104838 0.31895162 0.73279353 1.0
Ni Ni71 1 0.31895162 0.68104838 0.26720647 1.0
Ni Ni72 1 0.85524557 0.14475443 0.41378889 1.0
Ni Ni73 1 0.14475443 0.85524557 0.58621111 1.0
Ni Ni74 1 0.64475443 0.35524557 0.91378889 1.0
Ni Ni75 1 0.35524557 0.64475443 0.08621111 1.0
Ni Ni76 1 0.99803526 0.00196474 0.32551065 1.0
Ni Ni77 1 0.00196474 0.99803526 0.67448935 1.0
Ni Ni78 1 0.50196474 0.49803526 0.82551065 1.0
Ni Ni79 1 0.49803526 0.50196474 0.17448935 1.0
Ni Ni80 1 0.65859815 0.34140185 0.21121019 1.0
Ni Ni81 1 0.34140185 0.65859815 0.78878981 1.0
Ni Ni82 1 0.84140185 0.15859815 0.71121019 1.0
Ni Ni83 1 0.15859815 0.84140185 0.28878981 1.0
Ni Ni84 1 0.00000000 -0.00000000 0.50000000 1.0
Ni Ni85 1 0.50000000 0.50000000 -0.00000000 1.0
Ni Ni86 1 0.09008754 0.46739147 0.04864697 1.0
Ni Ni87 1 0.46739147 0.09008754 0.95135303 1.0
Ni Ni88 1 0.96739147 0.59008754 0.54864697 1.0
Ni Ni89 1 0.59008754 0.96739147 0.45135303 1.0
Ni Ni90 1 0.90991246 0.53260853 0.95135303 1.0
Ni Ni91 1 0.53260853 0.90991246 0.04864697 1.0
Ni Ni92 1 0.03260853 0.40991246 0.45135303 1.0
Ni Ni93 1 0.40991246 0.03260853 0.54864697 1.0
Ni Ni94 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni95 1 0.00000000 -0.00000000 -0.00000000 1.0
C C96 1 0.94475868 0.05524132 0.21221471 1.0
C C97 1 0.05524132 0.94475868 0.78778529 1.0
C C98 1 0.55524132 0.44475868 0.71221471 1.0
C C99 1 0.44475868 0.55524132 0.28778529 1.0
C C100 1 0.93172043 0.55703686 0.41626524 1.0
C C101 1 0.55703686 0.93172043 0.58373476 1.0
C C102 1 0.05703686 0.43172043 0.91626524 1.0
C C103 1 0.43172043 0.05703686 0.08373476 1.0
C C104 1 0.06827957 0.44296314 0.58373476 1.0
C C105 1 0.44296314 0.06827957 0.41626524 1.0
C C106 1 0.94296314 0.56827957 0.08373476 1.0
C C107 1 0.56827957 0.94296314 0.91626524 1.0