基础信息
化学式
Er14(InPd)3
MP-ID
mp-571580
元素数
3
位点数
80
密度
9.1890
g/cm³
体积
2,172.37
ų
晶胞参数 a
9.6364
Å
晶胞参数 b
9.6364
Å
晶胞参数 c
23.3938
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/nmc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.47618
eV/atom
能量/原子
-4.86444
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.8644
eV/atom
体积/原子
27.15
ų
c/a 比
2.4276
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
No
总磁矩
0.0184
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Er · 0.700
元素家族
Lanthanide
溶质分数
0.300
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8188
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.8076
J/mol·K
Ω 参数
9.4564
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.950%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3624
越小混合越稳定
VEC
10.350
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.152
kJ/mol 且负值为放热混合
熵归一化
0.7453
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-571580
参考引用
The crystal structure and related material properties of Er14(InPd)3 were obtained from the Materials Project database (MP-ID: mp-571580, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Er14(InPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63643300
_cell_length_b 9.63643300
_cell_length_c 23.39381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er14(InPd)3
_chemical_formula_sum 'Er56 In12 Pd12'
_cell_volume 2172.36970569
_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
Er Er0 1 0.25000000 0.44310000 0.46620500 1.0
Er Er1 1 0.25000000 0.56205000 0.98318100 1.0
Er Er2 1 0.25000000 0.93795000 0.98318100 1.0
Er Er3 1 0.43606500 0.44194700 0.60425700 1.0
Er Er4 1 0.55805300 0.93606500 0.89574300 1.0
Er Er5 1 0.93423900 0.43423900 0.25000000 1.0
Er Er6 1 0.44194700 0.43606500 0.10425700 1.0
Er Er7 1 0.93606500 0.94194700 0.39574300 1.0
Er Er8 1 0.75000000 0.43795000 0.01681900 1.0
Er Er9 1 0.55690000 0.75000000 0.03379500 1.0
Er Er10 1 0.75000000 0.25000000 0.14564900 1.0
Er Er11 1 0.06393500 0.05805300 0.60425700 1.0
Er Er12 1 0.75000000 0.55690000 0.53379500 1.0
Er Er13 1 0.43423900 0.93423900 0.75000000 1.0
Er Er14 1 0.75000000 0.94310000 0.53379500 1.0
Er Er15 1 0.06576100 0.93423900 0.75000000 1.0
Er Er16 1 0.94310000 0.75000000 0.03379500 1.0
Er Er17 1 0.44310000 0.25000000 0.96620500 1.0
Er Er18 1 0.03762100 0.75000000 0.19245600 1.0
Er Er19 1 0.75000000 0.75000000 0.78689000 1.0
Er Er20 1 0.93795000 0.25000000 0.48318100 1.0
Er Er21 1 0.94194700 0.56393500 0.89574300 1.0
Er Er22 1 0.43423900 0.56576100 0.75000000 1.0
Er Er23 1 0.06205000 0.75000000 0.51681900 1.0
Er Er24 1 0.53762100 0.25000000 0.80754400 1.0
Er Er25 1 0.25000000 0.75000000 0.64564900 1.0
Er Er26 1 0.96237900 0.25000000 0.80754400 1.0
Er Er27 1 0.25000000 0.75000000 0.85435100 1.0
Er Er28 1 0.06393500 0.44194700 0.60425700 1.0
Er Er29 1 0.43606500 0.05805300 0.60425700 1.0
Er Er30 1 0.56393500 0.94194700 0.39574300 1.0
Er Er31 1 0.56576100 0.06576100 0.25000000 1.0
Er Er32 1 0.75000000 0.06205000 0.01681900 1.0
Er Er33 1 0.25000000 0.25000000 0.71311000 1.0
Er Er34 1 0.43795000 0.75000000 0.51681900 1.0
Er Er35 1 0.75000000 0.03762100 0.69245600 1.0
Er Er36 1 0.05805300 0.06393500 0.10425700 1.0
Er Er37 1 0.05690000 0.25000000 0.96620500 1.0
Er Er38 1 0.93423900 0.06576100 0.25000000 1.0
Er Er39 1 0.75000000 0.25000000 0.35435100 1.0
Er Er40 1 0.56205000 0.25000000 0.48318100 1.0
Er Er41 1 0.44194700 0.06393500 0.10425700 1.0
Er Er42 1 0.25000000 0.05690000 0.46620500 1.0
Er Er43 1 0.46237900 0.75000000 0.19245600 1.0
Er Er44 1 0.55805300 0.56393500 0.89574300 1.0
Er Er45 1 0.25000000 0.25000000 0.21311000 1.0
Er Er46 1 0.56576100 0.43423900 0.25000000 1.0
Er Er47 1 0.25000000 0.53762100 0.30754400 1.0
Er Er48 1 0.25000000 0.96237900 0.30754400 1.0
Er Er49 1 0.05805300 0.43606500 0.10425700 1.0
Er Er50 1 0.06576100 0.56576100 0.75000000 1.0
Er Er51 1 0.56393500 0.55805300 0.39574300 1.0
Er Er52 1 0.94194700 0.93606500 0.89574300 1.0
Er Er53 1 0.75000000 0.46237900 0.69245600 1.0
Er Er54 1 0.75000000 0.75000000 0.28689000 1.0
Er Er55 1 0.93606500 0.55805300 0.39574300 1.0
In In56 1 0.25000000 0.08859000 0.85512100 1.0
In In57 1 0.75000000 0.25000000 0.59176300 1.0
In In58 1 0.75000000 0.91141000 0.14487900 1.0
In In59 1 0.58859000 0.75000000 0.64487900 1.0
In In60 1 0.25000000 0.75000000 0.09176300 1.0
In In61 1 0.41141000 0.25000000 0.35512100 1.0
In In62 1 0.25000000 0.75000000 0.40823700 1.0
In In63 1 0.91141000 0.75000000 0.64487900 1.0
In In64 1 0.25000000 0.41141000 0.85512100 1.0
In In65 1 0.75000000 0.58859000 0.14487900 1.0
In In66 1 0.75000000 0.25000000 0.90823700 1.0
In In67 1 0.08859000 0.25000000 0.35512100 1.0
Pd Pd68 1 0.25000000 0.25000000 0.55373900 1.0
Pd Pd69 1 0.25000000 0.25000000 0.05373900 1.0
Pd Pd70 1 0.25000000 0.53703100 0.18934900 1.0
Pd Pd71 1 0.46296900 0.75000000 0.31065100 1.0
Pd Pd72 1 0.75000000 0.03703100 0.81065100 1.0
Pd Pd73 1 0.96296900 0.25000000 0.68934900 1.0
Pd Pd74 1 0.53703100 0.25000000 0.68934900 1.0
Pd Pd75 1 0.25000000 0.96296900 0.18934900 1.0
Pd Pd76 1 0.75000000 0.75000000 0.44626100 1.0
Pd Pd77 1 0.75000000 0.46296900 0.81065100 1.0
Pd Pd78 1 0.03703100 0.75000000 0.31065100 1.0
Pd Pd79 1 0.75000000 0.75000000 0.94626100 1.0