CaEu2B2O7
高熵材料 HEAMP-ID: mp-1227918 · 空间群: R3c (#161)
基础信息
化学式
CaEu2B2O7
MP-ID
mp-1227918
元素数
4
位点数
72
密度
5.4564
g/cm³
体积
872.13
ų
晶胞参数 a
8.8923
Å
晶胞参数 b
8.8923
Å
晶胞参数 c
13.7316
Å
α 角
90.00
°
β 角
108.89
°
γ 角
60.00
°
空间群
R3c
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.39 | 7.1425 | 2.0 | (1,0,0) |
| 13.91 | 6.3679 | 11.4 | (0,0,2) |
| 14.78 | 5.9952 | 2.2 | (1,1,1) |
| 19.97 | 4.4461 | 28.4 | (2,1,-1) |
| 21.17 | 4.1977 | 30.1 | (1,2,1) |
| 21.90 | 4.0588 | 2.3 | (1,1,-3) |
| 23.57 | 3.7746 | 1.9 | (2,2,0) |
| 24.42 | 3.6455 | 6.3 | (1,2,2) |
| 24.93 | 3.5712 | 2.5 | (2,2,-2) |
| 26.03 | 3.4226 | 1.0 | (0,1,-3) |
| 28.02 | 3.1839 | 3.9 | (0,0,4) |
| 29.08 | 3.0704 | 100.0 | (1,2,3) |
| 29.81 | 2.9976 | 3.7 | (2,2,2) |
| 30.81 | 2.9023 | 10.6 | (3,2,-1) |
| 31.08 | 2.8775 | 1.4 | (2,3,-1) |
| 32.15 | 2.7843 | 1.3 | (3,2,0) |
| 32.93 | 2.7200 | 2.0 | (2,3,-2) |
| 33.03 | 2.7121 | 3.3 | (2,2,-4) |
| 34.65 | 2.5886 | 6.3 | (1,2,4) |
| 34.88 | 2.5723 | 4.2 | (1,1,-5) |
| 34.94 | 2.5683 | 1.0 | (3,2,1) |
| 34.95 | 2.5670 | 12.8 | (3,3,-1) |
| 34.95 | 2.5670 | 25.6 | (3,0,-2) |
| 36.14 | 2.4855 | 1.4 | (2,3,-3) |
能量属性
形成能/原子
-3.13599
eV/atom
能量/原子
-9.01735
eV/atom
凸包距离
0.1245
eV/atom
未修正能量
-8.6166
eV/atom
体积/原子
12.11
ų
c/a 比
1.5442
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
72.0108
μB
磁有序
FiM
磁性位点数
18
磁化强度/体积
0.082570
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
O · 0.583
元素家族
Metalloid-Nonmetal
溶质分数
0.417
间隙分数
0.167
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1187
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.3012
J/mol·K
Ω 参数
6.5498
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.667%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0015
越小混合越稳定
VEC
4.167
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.993
kJ/mol 且负值为放热混合
熵归一化
0.8070
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-1227918
参考引用
The crystal structure and related material properties of CaEu2B2O7 were obtained from the Materials Project database (MP-ID: mp-1227918, 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
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原始 CIF 数据
# generated using pymatgen
data_CaEu2B2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89228873
_cell_length_b 8.89228873
_cell_length_c 13.73162974
_cell_angle_alpha 90.00000287
_cell_angle_beta 108.89219563
_cell_angle_gamma 59.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEu2B2O7
_chemical_formula_sum 'Ca6 Eu12 B12 O42'
_cell_volume 872.13401179
_cell_formula_units_Z 6
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
Ca Ca0 1 0.60789673 0.84275658 0.41634071 1.0
Ca Ca1 1 0.25909729 0.54934669 0.41634071 1.0
Ca Ca2 1 0.96568740 0.19155602 0.41634071 1.0
Ca Ca3 1 0.60789673 0.04934669 0.91634071 1.0
Ca Ca4 1 0.96568740 0.34275658 0.91634071 1.0
Ca Ca5 1 0.25909729 0.69155602 0.91634071 1.0
Eu Eu6 1 0.78254725 0.96776499 0.25505763 1.0
Eu Eu7 1 0.22282263 0.24968775 0.25505763 1.0
Eu Eu8 1 0.50474539 0.52748962 0.25505763 1.0
Eu Eu9 1 0.78254725 0.74968775 0.75505763 1.0
Eu Eu10 1 0.50474539 0.46776499 0.75505763 1.0
Eu Eu11 1 0.22282263 0.02748962 0.75505763 1.0
Eu Eu12 1 0.38927455 0.15198479 0.58024723 1.0
Eu Eu13 1 0.73223202 0.45874066 0.58024723 1.0
Eu Eu14 1 0.03898788 0.80902732 0.58024723 1.0
Eu Eu15 1 0.38927455 0.95874066 0.08024723 1.0
Eu Eu16 1 0.03898788 0.65198479 0.08024723 1.0
Eu Eu17 1 0.73223202 0.30902732 0.08024723 1.0
B B18 1 0.23556839 0.88221581 0.35335258 1.0
B B19 1 0.23556839 0.38221581 0.85335258 1.0
B B20 1 0.76446382 0.11776809 0.64669573 1.0
B B21 1 0.76446382 0.61776809 0.14669573 1.0
B B22 1 0.62110456 0.18944772 0.43165684 1.0
B B23 1 0.62110456 0.68944772 0.93165684 1.0
B B24 1 0.37895684 0.81052158 0.56843526 1.0
B B25 1 0.37895684 0.31052158 0.06843526 1.0
B B26 1 0.07405543 0.96297229 0.11108314 1.0
B B27 1 0.07405543 0.46297229 0.61108314 1.0
B B28 1 0.92748465 0.03625768 0.89122697 1.0
B B29 1 0.92748465 0.53625768 0.39122697 1.0
O O30 1 0.74647070 0.25168493 0.24607031 1.0
O O31 1 0.49775523 0.00184437 0.24607031 1.0
O O32 1 0.24791468 0.50040039 0.24607031 1.0
O O33 1 0.74647070 0.50184437 0.74607031 1.0
O O34 1 0.24791468 0.75168493 0.74607031 1.0
O O35 1 0.49775523 0.00040039 0.74607031 1.0
O O36 1 0.22512581 0.04164976 0.35722535 1.0
O O37 1 0.39887511 0.73322443 0.35722535 1.0
O O38 1 0.09044979 0.86790046 0.35722535 1.0
O O39 1 0.22512581 0.23322443 0.85722535 1.0
O O40 1 0.09044979 0.54164976 0.85722535 1.0
O O41 1 0.39887511 0.36790046 0.85722535 1.0
O O42 1 0.77430915 0.95844854 0.64227130 1.0
O O43 1 0.60071984 0.26724230 0.64227130 1.0
O O44 1 0.90951360 0.13203786 0.64227130 1.0
O O45 1 0.77430915 0.76724230 0.14227130 1.0
O O46 1 0.90951360 0.45844854 0.14227130 1.0
O O47 1 0.60071984 0.63203786 0.14227130 1.0
O O48 1 0.08175203 0.11473950 0.10889433 1.0
O O49 1 0.22363383 0.80350846 0.10889433 1.0
O O50 1 0.91240279 0.97285771 0.10889433 1.0
O O51 1 0.08175203 0.30350846 0.60889433 1.0
O O52 1 0.91240279 0.61473950 0.60889433 1.0
O O53 1 0.22363383 0.47285771 0.60889433 1.0
O O54 1 0.91726959 0.88541600 0.89342494 1.0
O O55 1 0.77884094 0.19731442 0.89342494 1.0
O O56 1 0.09073936 0.02384465 0.89342494 1.0
O O57 1 0.91726959 0.69731442 0.39342494 1.0
O O58 1 0.09073936 0.38541600 0.39342494 1.0
O O59 1 0.77884094 0.52384465 0.39342494 1.0
O O60 1 0.60943001 0.35050724 0.43076033 1.0
O O61 1 0.78126757 0.04006275 0.43076033 1.0
O O62 1 0.47082308 0.17866968 0.43076033 1.0
O O63 1 0.60943001 0.54006275 0.93076033 1.0
O O64 1 0.47082308 0.85050724 0.93076033 1.0
O O65 1 0.78126757 0.67866968 0.93076033 1.0
O O66 1 0.38762122 0.65037017 0.56889104 1.0
O O67 1 0.21926121 0.96200860 0.56889104 1.0
O O68 1 0.53089964 0.81873019 0.56889104 1.0
O O69 1 0.38762122 0.46200860 0.06889104 1.0
O O70 1 0.53089964 0.15037017 0.06889104 1.0
O O71 1 0.21926121 0.31873019 0.06889104 1.0
