基础信息
化学式
Ta24Cu13O72
MP-ID
mp-530658
元素数
3
位点数
109
密度
7.9700
g/cm³
体积
1,316.93
ų
晶胞参数 a
7.5955
Å
晶胞参数 b
10.7529
Å
晶胞参数 c
16.9690
Å
α 角
71.85
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 11.65 | 7.5955 | 2.1 | (1,0,0) |
| 16.48 | 5.3806 | 3.7 | (1,1,-1) |
| 16.52 | 5.3658 | 6.9 | (1,1,2) |
| 20.24 | 4.3883 | 2.1 | (1,2,1) |
| 20.24 | 4.3874 | 2.1 | (1,0,3) |
| 23.34 | 3.8117 | 66.9 | (0,2,-2) |
| 23.42 | 3.7978 | 65.8 | (2,0,0) |
| 23.47 | 3.7906 | 65.8 | (0,2,4) |
| 26.16 | 3.4068 | 1.8 | (1,2,-2) |
| 26.28 | 3.3917 | 1.7 | (1,2,4) |
| 28.73 | 3.1077 | 2.1 | (1,3,0) |
| 28.73 | 3.1071 | 2.1 | (1,1,-4) |
| 28.81 | 3.0992 | 1.1 | (1,3,3) |
| 28.81 | 3.0985 | 1.1 | (1,1,5) |
| 33.30 | 2.6903 | 100.0 | (2,2,-2) |
| 33.33 | 2.6882 | 49.1 | (0,4,2) |
| 33.34 | 2.6874 | 49.0 | (0,0,6) |
| 33.40 | 2.6829 | 96.1 | (2,2,4) |
| 37.31 | 2.4098 | 1.7 | (1,3,-3) |
| 37.45 | 2.4015 | 2.1 | (3,1,2) |
| 41.14 | 2.1941 | 18.3 | (2,4,2) |
| 41.15 | 2.1937 | 18.3 | (2,0,6) |
| 47.72 | 1.9058 | 24.6 | (0,4,-4) |
| 47.91 | 1.8989 | 24.0 | (4,0,0) |
能量属性
形成能/原子
-2.75375
eV/atom
能量/原子
-9.12393
eV/atom
凸包距离
0.0333
eV/atom
未修正能量
-8.6701
eV/atom
体积/原子
12.08
ų
c/a 比
2.2341
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
11.3566
μB
磁有序
FM
磁性位点数
13
磁化强度/体积
0.008620
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 · 0.661
元素家族
Metalloid-Nonmetal
溶质分数
0.339
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
0.8607
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1561
J/mol·K
Ω 参数
31.4255
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
43.723%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8593
越小混合越稳定
VEC
5.055
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.210
kJ/mol 且负值为放热混合
熵归一化
0.7835
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-530658
参考引用
The crystal structure and related material properties of Ta24Cu13O72 were obtained from the Materials Project database (MP-ID: mp-530658, 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_Ta24Cu13O72
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59553700
_cell_length_b 10.75290300
_cell_length_c 16.96898890
_cell_angle_alpha 71.84521840
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta24Cu13O72
_chemical_formula_sum 'Ta24 Cu13 O72'
_cell_volume 1316.93259330
_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 0.25149400 0.08381800 0.33088500 1.0
Ta Ta1 1 0.25401800 0.41595100 0.66707800 1.0
Ta Ta2 1 0.25521000 0.74969300 0.99946200 1.0
Ta Ta3 1 0.25494500 0.41603200 0.16561000 1.0
Ta Ta4 1 0.25436600 0.91652600 0.16645700 1.0
Ta Ta5 1 0.25144200 0.74703000 0.49941700 1.0
Ta Ta6 1 0.25144200 0.25297000 0.50058300 1.0
Ta Ta7 1 0.25436600 0.08347400 0.83354300 1.0
Ta Ta8 1 0.25494500 0.58396800 0.83439000 1.0
Ta Ta9 1 0.25521000 0.25030700 0.00053800 1.0
Ta Ta10 1 0.25401800 0.58404900 0.33292200 1.0
Ta Ta11 1 0.25149400 0.91618200 0.66911500 1.0
Ta Ta12 1 0.74850600 0.08381800 0.33088500 1.0
Ta Ta13 1 0.74598200 0.41595100 0.66707800 1.0
Ta Ta14 1 0.74479000 0.74969300 0.99946200 1.0
Ta Ta15 1 0.74505500 0.41603200 0.16561000 1.0
Ta Ta16 1 0.74563400 0.91652600 0.16645700 1.0
Ta Ta17 1 0.74855800 0.74703000 0.49941700 1.0
Ta Ta18 1 0.74563400 0.08347400 0.83354300 1.0
Ta Ta19 1 0.74855800 0.25297000 0.50058300 1.0
Ta Ta20 1 0.74505500 0.58396800 0.83439000 1.0
Ta Ta21 1 0.74479000 0.25030700 0.00053800 1.0
Ta Ta22 1 0.74598200 0.58404900 0.33292200 1.0
Ta Ta23 1 0.74850600 0.91618200 0.66911500 1.0
Cu Cu24 1 0.00000000 0.16759500 0.16543100 1.0
Cu Cu25 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu26 1 0.00000000 0.66592500 0.16674200 1.0
Cu Cu27 1 0.00000000 0.83240500 0.83456900 1.0
Cu Cu28 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu29 1 0.00000000 0.33407500 0.83325800 1.0
Cu Cu30 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu31 1 0.50000000 0.33410300 0.33310800 1.0
Cu Cu32 1 0.50000000 0.66589700 0.66689200 1.0
Cu Cu33 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu34 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu35 1 0.00000000 0.83341900 0.33308500 1.0
Cu Cu36 1 0.00000000 0.16658100 0.66691500 1.0
O O37 1 0.00000000 0.22212400 0.04170700 1.0
O O38 1 0.00000000 0.35012500 0.17183000 1.0
O O39 1 0.00000000 0.68598900 0.50546600 1.0
O O40 1 0.00000000 0.88797400 0.70849100 1.0
O O41 1 0.00000000 0.01652600 0.83688300 1.0
O O42 1 0.00000000 0.77787600 0.95829300 1.0
O O43 1 0.18222700 0.54011100 0.23022600 1.0
O O44 1 0.18197900 0.79248400 0.10422200 1.0
O O45 1 0.18249300 0.87489900 0.56266500 1.0
O O46 1 0.18249300 0.12510100 0.43733500 1.0
O O47 1 0.18197900 0.20751600 0.89577800 1.0
O O48 1 0.18222700 0.45988900 0.76977400 1.0
O O49 1 0.18685700 0.56244300 0.06288300 1.0
O O50 1 0.18701000 0.77048200 0.27093300 1.0
O O51 1 0.18634600 0.89615100 0.39615100 1.0
O O52 1 0.18634600 0.10384900 0.60384900 1.0
O O53 1 0.18701000 0.22951800 0.72906700 1.0
O O54 1 0.18685700 0.43755700 0.93711700 1.0
O O55 1 0.29940600 0.30439700 0.09764400 1.0
O O56 1 0.30139100 0.63913000 0.43130700 1.0
O O57 1 0.30181100 0.97169000 0.76341300 1.0
O O58 1 0.30181100 0.02831000 0.23658700 1.0
O O59 1 0.30139100 0.36087000 0.56869300 1.0
O O60 1 0.29940600 0.69560300 0.90235600 1.0
O O61 1 0.30576200 0.06038700 0.06064500 1.0
O O62 1 0.30782000 0.27123800 0.27299400 1.0
O O63 1 0.30751800 0.39358000 0.39485900 1.0
O O64 1 0.30751800 0.60642000 0.60514100 1.0
O O65 1 0.30782000 0.72876200 0.72700600 1.0
O O66 1 0.30576200 0.93961300 0.93935500 1.0
O O67 1 0.50000000 0.72891300 0.03353200 1.0
O O68 1 0.50000000 0.60436800 0.30123400 1.0
O O69 1 0.50000000 0.05810500 0.37561000 1.0
O O70 1 0.50000000 0.46733400 0.16420800 1.0
O O71 1 0.50000000 0.86623700 0.17044700 1.0
O O72 1 0.50000000 0.81478400 0.49745500 1.0
O O73 1 0.50000000 0.18521600 0.50254500 1.0
O O74 1 0.50000000 0.94189500 0.62439000 1.0
O O75 1 0.50000000 0.39563200 0.69876600 1.0
O O76 1 0.50000000 0.13376300 0.82955300 1.0
O O77 1 0.50000000 0.27108700 0.96646800 1.0
O O78 1 0.50000000 0.53266600 0.83579200 1.0
O O79 1 0.69423800 0.06038700 0.06064500 1.0
O O80 1 0.69218000 0.27123800 0.27299400 1.0
O O81 1 0.69248200 0.39358000 0.39485900 1.0
O O82 1 0.69248200 0.60642000 0.60514100 1.0
O O83 1 0.69218000 0.72876200 0.72700600 1.0
O O84 1 0.69423800 0.93961300 0.93935500 1.0
O O85 1 0.70059400 0.30439700 0.09764400 1.0
O O86 1 0.69860900 0.63913000 0.43130700 1.0
O O87 1 0.69818900 0.02831000 0.23658700 1.0
O O88 1 0.69818900 0.97169000 0.76341300 1.0
O O89 1 0.69860900 0.36087000 0.56869300 1.0
O O90 1 0.70059400 0.69560300 0.90235600 1.0
O O91 1 0.81314300 0.56244300 0.06288300 1.0
O O92 1 0.81299000 0.77048200 0.27093300 1.0
O O93 1 0.81365400 0.89615100 0.39615100 1.0
O O94 1 0.81365400 0.10384900 0.60384900 1.0
O O95 1 0.81299000 0.22951800 0.72906700 1.0
O O96 1 0.81314300 0.43755700 0.93711700 1.0
O O97 1 0.81777300 0.54011100 0.23022600 1.0
O O98 1 0.81802100 0.79248400 0.10422200 1.0
O O99 1 0.81750700 0.87489900 0.56266500 1.0
O O100 1 0.81802100 0.20751600 0.89577800 1.0
O O101 1 0.81750700 0.12510100 0.43733500 1.0
O O102 1 0.81777300 0.45988900 0.76977400 1.0
O O103 1 0.00000000 0.55550900 0.37657900 1.0
O O104 1 0.00000000 0.98347400 0.16311700 1.0
O O105 1 0.00000000 0.11202600 0.29150900 1.0
O O106 1 0.00000000 0.31401100 0.49453400 1.0
O O107 1 0.00000000 0.44449100 0.62342100 1.0
O O108 1 0.00000000 0.64987500 0.82817000 1.0
