Pb5(CO4)3
传统材料 TRAMP-ID: mp-1221786 · 空间群: P1 (#1)
基础信息
化学式
Pb5(CO4)3
MP-ID
mp-1221786
元素数
3
位点数
120
密度
6.5365
g/cm³
体积
1,926.69
ų
晶胞参数 a
9.1684
Å
晶胞参数 b
9.1780
Å
晶胞参数 c
26.4023
Å
α 角
90.25
°
β 角
89.90
°
γ 角
119.86
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.57261
eV/atom
能量/原子
-6.85420
eV/atom
凸包距离
0.1347
eV/atom
未修正能量
-6.4420
eV/atom
体积/原子
16.06
ų
c/a 比
2.8797
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
0.0101
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
O · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.150
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.489
家族
Interstitial Alloy
基质元素
O · 0.600
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-1221786
参考引用
The crystal structure and related material properties of Pb5(CO4)3 were obtained from the Materials Project database (MP-ID: mp-1221786, 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_Pb5(CO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16842700
_cell_length_b 9.17803687
_cell_length_c 26.40227791
_cell_angle_alpha 90.24927458
_cell_angle_beta 89.89972579
_cell_angle_gamma 119.86286412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb5(CO4)3
_chemical_formula_sum 'Pb30 C18 O72'
_cell_volume 1926.68617665
_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
Pb Pb0 1 0.22838500 0.00133300 0.69775400 1.0
Pb Pb1 1 0.99958600 0.22684800 0.69842500 1.0
Pb Pb2 1 0.77299900 0.77314900 0.69758200 1.0
Pb Pb3 1 0.77241000 0.00063500 0.19839100 1.0
Pb Pb4 1 0.00085700 0.77307400 0.19743000 1.0
Pb Pb5 1 0.22588500 0.22735000 0.19779100 1.0
Pb Pb6 1 0.99985500 0.64953300 0.59981500 1.0
Pb Pb7 1 0.35059400 0.34949100 0.59970800 1.0
Pb Pb8 1 0.64928100 0.99991500 0.59977000 1.0
Pb Pb9 1 0.00010100 0.35046800 0.09973600 1.0
Pb Pb10 1 0.65024300 0.65015400 0.09981700 1.0
Pb Pb11 1 0.34976200 0.99879000 0.09965100 1.0
Pb Pb12 1 0.00107400 0.00196300 0.81884400 1.0
Pb Pb13 1 0.99915200 0.00157700 0.31869900 1.0
Pb Pb14 1 0.33672500 0.68204400 0.78137600 1.0
Pb Pb15 1 0.67586400 0.34630900 0.78348500 1.0
Pb Pb16 1 0.65500400 0.33639600 0.28117500 1.0
Pb Pb17 1 0.32978600 0.67572700 0.28341900 1.0
Pb Pb18 1 0.07272300 0.44660400 0.89031400 1.0
Pb Pb19 1 0.55398300 0.62243800 0.88965100 1.0
Pb Pb20 1 0.44845700 0.07470700 0.89052600 1.0
Pb Pb21 1 0.93096700 0.55325200 0.38923600 1.0
Pb Pb22 1 0.62700700 0.07319400 0.39015200 1.0
Pb Pb23 1 0.37476900 0.44892900 0.39048300 1.0
Pb Pb24 1 0.99366100 0.68041500 0.99025900 1.0
Pb Pb25 1 0.32491500 0.32120900 0.99479000 1.0
Pb Pb26 1 0.68306400 0.00630300 0.99393400 1.0
Pb Pb27 1 0.00353200 0.32479300 0.49456600 1.0
Pb Pb28 1 0.67720900 0.68341500 0.49372700 1.0
Pb Pb29 1 0.31322400 0.99351400 0.49019600 1.0
C C30 1 0.00198000 0.00151200 0.97390200 1.0
C C31 1 0.00004600 0.00148900 0.47374500 1.0
C C32 1 0.66686100 0.33349700 0.62048100 1.0
C C33 1 0.33360900 0.66694100 0.62035700 1.0
C C34 1 0.33320700 0.66685900 0.12043100 1.0
C C35 1 0.66649900 0.33327400 0.12026900 1.0
C C36 1 0.32850300 0.32922900 0.79651400 1.0
C C37 1 0.66980500 0.00022400 0.79684700 1.0
C C38 1 0.00158000 0.67125500 0.79707300 1.0
C C39 1 0.66986900 0.67006800 0.29676100 1.0
C C40 1 0.33070200 0.00186500 0.29696900 1.0
C C41 1 0.99942800 0.32872300 0.29636900 1.0
C C42 1 0.33280400 0.66909200 0.98453000 1.0
C C43 1 0.67275400 0.33875400 0.98495600 1.0
C C44 1 0.66331400 0.33293900 0.48439600 1.0
C C45 1 0.33339300 0.67239400 0.48487800 1.0
C C46 1 0.00019700 0.99973500 0.59858000 1.0
C C47 1 0.99977000 0.99962600 0.09865100 1.0
O O48 1 0.47102500 0.47098700 0.79564100 1.0
O O49 1 0.52661200 0.99931300 0.79654600 1.0
O O50 1 0.00225000 0.52865900 0.79784600 1.0
O O51 1 0.52788700 0.52719200 0.29660800 1.0
O O52 1 0.47373400 0.00197500 0.29773400 1.0
O O53 1 0.99989200 0.47121400 0.29560400 1.0
O O54 1 0.32850700 0.18712600 0.79718300 1.0
O O55 1 0.81075200 0.14122600 0.79651600 1.0
O O56 1 0.85945700 0.67004300 0.79623600 1.0
O O57 1 0.66939100 0.85773800 0.79720400 1.0
O O58 1 0.18640200 0.32908100 0.79653300 1.0
O O59 1 0.14320400 0.81220700 0.79673700 1.0
O O60 1 0.66941200 0.81095800 0.29627000 1.0
O O61 1 0.19018500 0.86001800 0.29613000 1.0
O O62 1 0.14114200 0.32808200 0.29702800 1.0
O O63 1 0.33105800 0.14343300 0.29660900 1.0
O O64 1 0.81160500 0.66910100 0.29709300 1.0
O O65 1 0.85786100 0.18712600 0.29629500 1.0
O O66 1 0.33064100 0.65054700 0.86616700 1.0
O O67 1 0.65507400 0.32407800 0.86857900 1.0
O O68 1 0.68019100 0.33051900 0.36585800 1.0
O O69 1 0.33040300 0.65458700 0.36833100 1.0
O O70 1 0.99982800 0.14153800 0.59938900 1.0
O O71 1 0.85845400 0.85765600 0.59917700 1.0
O O72 1 0.14269700 0.99969300 0.59878600 1.0
O O73 1 0.00035600 0.85740600 0.09883100 1.0
O O74 1 0.14165700 0.14121500 0.09948400 1.0
O O75 1 0.85764900 0.99940800 0.09922100 1.0
O O76 1 0.80731200 0.33054000 0.61978500 1.0
O O77 1 0.66911700 0.47652800 0.62005800 1.0
O O78 1 0.52362200 0.19317900 0.61992100 1.0
O O79 1 0.19316300 0.52417800 0.61991500 1.0
O O80 1 0.33090600 0.80763100 0.61994700 1.0
O O81 1 0.47681400 0.66934000 0.61957700 1.0
O O82 1 0.19259200 0.66970800 0.11984100 1.0
O O83 1 0.33074300 0.52380200 0.11971600 1.0
O O84 1 0.47607400 0.80706000 0.12005000 1.0
O O85 1 0.80701800 0.47618500 0.11986300 1.0
O O86 1 0.66943400 0.19293000 0.11959400 1.0
O O87 1 0.52350600 0.33111800 0.11972900 1.0
O O88 1 0.00276900 0.63713900 0.90969400 1.0
O O89 1 0.35691000 0.35808800 0.91027400 1.0
O O90 1 0.62431700 0.98361900 0.90986600 1.0
O O91 1 0.99893400 0.35636300 0.41012200 1.0
O O92 1 0.64090300 0.62510100 0.40980500 1.0
O O93 1 0.36627200 0.00346000 0.40951600 1.0
O O94 1 0.19588600 0.52312400 0.98081800 1.0
O O95 1 0.47895600 0.67703000 0.98249500 1.0
O O96 1 0.32429800 0.80436200 0.99088800 1.0
O O97 1 0.81047400 0.33366600 0.98737000 1.0
O O98 1 0.52750800 0.19803700 0.98035500 1.0
O O99 1 0.67268400 0.47998700 0.98833700 1.0
O O100 1 0.80132500 0.47872200 0.48245600 1.0
O O101 1 0.51987900 0.32476700 0.49063900 1.0
O O102 1 0.67292200 0.19578800 0.48064500 1.0
O O103 1 0.19236200 0.67280800 0.48809800 1.0
O O104 1 0.47593400 0.81003000 0.48740200 1.0
O O105 1 0.32948200 0.52712500 0.48028300 1.0
O O106 1 0.00081500 0.73709400 0.68070500 1.0
O O107 1 0.26228700 0.26179400 0.68048600 1.0
O O108 1 0.73579600 0.99891000 0.68069600 1.0
O O109 1 0.99935600 0.26232000 0.18042500 1.0
O O110 1 0.73811500 0.73713800 0.18059900 1.0
O O111 1 0.26357200 0.99977200 0.18068400 1.0
O O112 1 0.99985400 0.99960300 0.73321000 1.0
O O113 1 0.00003300 0.99984900 0.23308400 1.0
O O114 1 0.14378400 0.00131000 0.97421600 1.0
O O115 1 0.00023100 0.14187900 0.97379000 1.0
O O116 1 0.86033400 0.85893000 0.97534300 1.0
O O117 1 0.85806200 0.00043000 0.47363400 1.0
O O118 1 0.00122400 0.85984400 0.47519800 1.0
O O119 1 0.14169700 0.14298100 0.47402400 1.0