基础信息
化学式
Ta11(Co52B15)2
MP-ID
mp-1217955
元素数
3
位点数
145
密度
9.6541
g/cm³
体积
1,452.36
ų
晶胞参数 a
10.5069
Å
晶胞参数 b
12.8781
Å
晶胞参数 c
12.8768
Å
α 角
99.58
°
β 角
114.08
°
γ 角
65.92
°
空间群
I4/m
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.26560
eV/atom
能量/原子
-7.66418
eV/atom
凸包距离
0.0033
eV/atom
未修正能量
-7.6642
eV/atom
体积/原子
10.02
ų
c/a 比
1.2256
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
86.7870
μB
磁有序
FiM
磁性位点数
114
磁化强度/体积
0.059760
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
Co · 0.717
元素家族
3d-TM
溶质分数
0.283
间隙分数
0.207
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.7600
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.3185
J/mol·K
Ω 参数
0.3808
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
13.380%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1274
越小混合越稳定
VEC
7.455
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-33.249
kJ/mol 且负值为放热混合
熵归一化
0.6918
固溶体倾向
0
相趋势
AM
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-1217955
参考引用
The crystal structure and related material properties of Ta11(Co52B15)2 were obtained from the Materials Project database (MP-ID: mp-1217955, 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_Ta11(Co52B15)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50687749
_cell_length_b 12.87809108
_cell_length_c 12.87676865
_cell_angle_alpha 99.58262796
_cell_angle_beta 114.07788116
_cell_angle_gamma 65.92474796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta11(Co52B15)2
_chemical_formula_sum 'Ta11 Co104 B30'
_cell_volume 1452.36126708
_cell_formula_units_Z 1
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
Ta Ta0 1 0.25001403 0.50000000 0.50000000 1.0
Ta Ta1 1 0.84994917 0.70007431 0.90002646 1.0
Ta Ta2 1 0.44991428 0.90010871 0.29993056 1.0
Ta Ta3 1 0.05009243 0.09989129 0.70006944 1.0
Ta Ta4 1 0.64999702 0.29992569 0.09997354 1.0
Ta Ta5 1 0.15005083 0.29992569 0.09997354 1.0
Ta Ta6 1 0.74998597 0.50000000 0.50000000 1.0
Ta Ta7 1 0.35000298 0.70007431 0.90002646 1.0
Ta Ta8 1 0.94990757 0.90010871 0.29993056 1.0
Ta Ta9 1 0.55008572 0.09989129 0.70006944 1.0
Ta Ta10 1 0.00000000 -0.00000000 0.00000000 1.0
Co Co11 1 0.86123348 0.06938116 0.79184813 1.0
Co Co12 1 0.46456825 0.26799077 0.19712727 1.0
Co Co13 1 0.06471088 0.46777689 0.59719865 1.0
Co Co14 1 0.66487666 0.66722754 0.99698087 1.0
Co Co15 1 0.26655719 0.86661515 0.39972954 1.0
Co Co16 1 0.26794040 0.53503014 0.73238425 1.0
Co Co17 1 0.86654306 0.73352293 0.13344458 1.0
Co Co18 1 0.46768517 0.93519443 0.53264110 1.0
Co Co19 1 0.06945034 0.13893873 0.93066186 1.0
Co Co20 1 0.66742592 0.33546628 0.33266888 1.0
Co Co21 1 0.93501033 0.53262810 0.06485389 1.0
Co Co22 1 0.53563662 0.73234942 0.46497195 1.0
Co Co23 1 0.13878869 0.93064779 0.86108657 1.0
Co Co24 1 0.73315609 0.13343931 0.26641208 1.0
Co Co25 1 0.33466493 0.33274176 0.66460013 1.0
Co Co26 1 0.93064149 0.20814093 0.06942391 1.0
Co Co27 1 0.53247247 0.40283786 0.46778280 1.0
Co Co28 1 0.13323755 0.60015755 0.86663266 1.0
Co Co29 1 0.73262942 0.80274461 0.26800345 1.0
Co Co30 1 0.33212947 0.00306671 0.66732564 1.0
Co Co31 1 0.92941371 0.53503014 0.73238425 1.0
Co Co32 1 0.53337860 0.73352293 0.13344458 1.0
Co Co33 1 0.12976150 0.93519443 0.53264110 1.0
Co Co34 1 0.72227279 0.13893873 0.93066186 1.0
Co Co35 1 0.32977668 0.33546628 0.33266888 1.0
Co Co36 1 0.46436338 0.26765058 0.53502805 1.0
Co Co37 1 0.06498967 0.46737190 0.93514611 1.0
Co Co38 1 0.66533507 0.66725824 0.33539987 1.0
Co Co39 1 0.26684391 0.86656069 0.73358792 1.0
Co Co40 1 0.86121131 0.06935221 0.13891343 1.0
Co Co41 1 0.46752753 0.59716214 0.53221720 1.0
Co Co42 1 0.06935851 0.79185907 0.93057609 1.0
Co Co43 1 0.66787053 0.99693329 0.33267436 1.0
Co Co44 1 0.26737058 0.19725539 0.73199655 1.0
Co Co45 1 0.86676245 0.39984245 0.13336734 1.0
Co Co46 1 0.13345694 0.26647707 0.86655542 1.0
Co Co47 1 0.73205960 0.46496986 0.26761575 1.0
Co Co48 1 0.33257408 0.66453372 0.66733112 1.0
Co Co49 1 0.93054966 0.86106127 0.06933814 1.0
Co Co50 1 0.53231483 0.06480557 0.46735890 1.0
Co Co51 1 0.59721546 0.53262810 0.06485389 1.0
Co Co52 1 0.19698591 0.73234942 0.46497195 1.0
Co Co53 1 0.79165009 0.93064779 0.86108657 1.0
Co Co54 1 0.39981668 0.13343931 0.26641208 1.0
Co Co55 1 0.99719345 0.33274176 0.66460013 1.0
Co Co56 1 0.53543175 0.73200923 0.80287273 1.0
Co Co57 1 0.13876652 0.93061884 0.20815187 1.0
Co Co58 1 0.73344281 0.13338485 0.60027046 1.0
Co Co59 1 0.33512334 0.33277246 0.00301913 1.0
Co Co60 1 0.93528912 0.53222311 0.40280135 1.0
Co Co61 1 0.46662140 0.26647707 0.86655542 1.0
Co Co62 1 0.07058629 0.46496986 0.26761575 1.0
Co Co63 1 0.67022332 0.66453372 0.66733112 1.0
Co Co64 1 0.27772721 0.86106127 0.06933814 1.0
Co Co65 1 0.87023850 0.06480557 0.46735890 1.0
Co Co66 1 0.80301409 0.26765058 0.53502805 1.0
Co Co67 1 0.40278454 0.46737190 0.93514611 1.0
Co Co68 1 0.00280655 0.66725824 0.33539987 1.0
Co Co69 1 0.60018332 0.86656069 0.73358792 1.0
Co Co70 1 0.20834991 0.06935221 0.13891343 1.0
Co Co71 1 0.67658420 0.35371557 0.93951067 1.0
Co Co72 1 0.27672960 0.55352556 0.33941945 1.0
Co Co73 1 0.87682330 0.75326880 0.73935832 1.0
Co Co74 1 0.47720320 0.95347996 0.13950104 1.0
Co Co75 1 0.07684684 0.15339695 0.53938214 1.0
Co Co76 1 0.86254820 0.26064900 0.75325036 1.0
Co Co77 1 0.46255616 0.46059786 0.15340852 1.0
Co Co78 1 0.06269476 0.66058119 0.55355127 1.0
Co Co79 1 0.66232355 0.86047381 0.95344637 1.0
Co Co80 1 0.26287437 0.06053015 0.35372844 1.0
Co Co81 1 0.76974551 0.53940214 0.84659148 1.0
Co Co82 1 0.36994684 0.73935100 0.24674964 1.0
Co Co83 1 0.96967608 0.93946985 0.64627156 1.0
Co Co84 1 0.56935098 0.13952619 0.04655363 1.0
Co Co85 1 0.16972468 0.33941881 0.44644873 1.0
Co Co86 1 0.49083571 0.44647444 0.66058055 1.0
Co Co87 1 0.09078910 0.64628443 0.06048933 1.0
Co Co88 1 0.69086165 0.84660305 0.46061786 1.0
Co Co89 1 0.29118211 0.04652004 0.86049896 1.0
Co Co90 1 0.89073377 0.24673120 0.26064168 1.0
Co Co91 1 0.72327040 0.44647444 0.66058055 1.0
Co Co92 1 0.32341580 0.64628443 0.06048933 1.0
Co Co93 1 0.92315316 0.84660305 0.46061786 1.0
Co Co94 1 0.52279680 0.04652004 0.86049896 1.0
Co Co95 1 0.12317670 0.24673120 0.26064168 1.0
Co Co96 1 0.53744384 0.53940214 0.84659148 1.0
Co Co97 1 0.13745180 0.73935100 0.24674964 1.0
Co Co98 1 0.73712563 0.93946985 0.64627156 1.0
Co Co99 1 0.33767645 0.13952619 0.04655363 1.0
Co Co100 1 0.93730524 0.33941881 0.44644873 1.0
Co Co101 1 0.63005316 0.26064900 0.75325036 1.0
Co Co102 1 0.23025449 0.46059786 0.15340852 1.0
Co Co103 1 0.83027532 0.66058119 0.55355127 1.0
Co Co104 1 0.43064902 0.86047381 0.95344637 1.0
Co Co105 1 0.03032392 0.06053015 0.35372844 1.0
Co Co106 1 0.90921090 0.35371557 0.93951067 1.0
Co Co107 1 0.50916429 0.55352556 0.33941945 1.0
Co Co108 1 0.10926623 0.75326880 0.73935832 1.0
Co Co109 1 0.70881789 0.95347996 0.13950104 1.0
Co Co110 1 0.30913835 0.15339695 0.53938214 1.0
Co Co111 1 0.59993157 0.20022590 0.40008905 1.0
Co Co112 1 0.19979534 0.40010237 0.79969305 1.0
Co Co113 1 0.80020466 0.59989763 0.20030695 1.0
Co Co114 1 0.40006843 0.79977410 0.59991095 1.0
B B115 1 0.47380175 0.40035419 0.79981600 1.0
B B116 1 0.07433994 0.59964581 0.20018400 1.0
B B117 1 0.67400597 0.79981010 0.59972156 1.0
B B118 1 0.27084626 -0.00000000 0.00000000 1.0
B B119 1 0.87409451 0.20018990 0.40027844 1.0
B B120 1 0.74499320 0.49071614 0.98070254 1.0
B B121 1 0.34557705 0.68996701 0.38112110 1.0
B B122 1 0.94585410 0.89169253 0.78340074 1.0
B B123 1 0.54523765 0.09042315 0.18089845 1.0
B B124 1 0.14519551 0.29037352 0.58076453 1.0
B B125 1 0.83753300 0.21662041 0.89168641 1.0
B B126 1 0.43555114 0.41923383 0.29033612 1.0
B B127 1 0.03555721 0.61890200 0.69001641 1.0
B B128 1 0.63559603 0.81917334 0.09036540 1.0
B B129 1 0.23571058 0.01924251 0.49066368 1.0
B B130 1 0.92566006 0.40035419 0.79981600 1.0
B B131 1 0.52619825 0.59964581 0.20018400 1.0
B B132 1 0.12590549 0.79981010 0.59972156 1.0
B B133 1 0.72915374 -0.00000000 0.00000000 1.0
B B134 1 0.32599403 0.20018990 0.40027844 1.0
B B135 1 0.65442295 0.31003299 0.61887890 1.0
B B136 1 0.25500680 0.50928386 0.01929746 1.0
B B137 1 0.85480449 0.70962648 0.41923547 1.0
B B138 1 0.45476235 0.90957685 0.81910155 1.0
B B139 1 0.05414590 0.10830747 0.21659926 1.0
B B140 1 0.56444886 0.58076617 0.70966388 1.0
B B141 1 0.16246700 0.78337959 0.10831359 1.0
B B142 1 0.76428942 0.98075749 0.50933632 1.0
B B143 1 0.36440397 0.18082666 0.90963460 1.0
B B144 1 0.96444279 0.38109800 0.30998359 1.0