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HEAS Data Platform · 材料科学计算数据库

Pr12C6I17

传统材料 TRA

MP-ID: mp-23409 · 空间群: C2/c (#15)

Materials Project API

基础信息

化学式
Pr12C6I17
MP-ID
mp-23409
元素数
3
位点数
70
密度
5.2440
g/cm³
体积
2,482.80
ų
晶胞参数 a
11.9101
Å
晶胞参数 b
11.9101
Å
晶胞参数 c
19.4457
Å
α 角
89.24
°
β 角
89.24
°
γ 角
64.19
°
空间群
C2/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
Yes
堆积分数
-

能量属性

形成能/原子
-1.32467
eV/atom
能量/原子
-5.29152
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-25.0703
eV/atom
体积/原子
35.47
ų
c/a 比
1.6327

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
2.0842
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000840
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
I · 0.486
元素家族
N/A
溶质分数
0.514
间隙分数
0.171
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.457
家族
I-rich Multi-Component
基质元素
I · 0.486

关联任务

关联的计算任务 ID（2 个）
aaaceopq aaagjrmo

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-23409
参考引用

The crystal structure and related material properties of Pr12C6I17 were obtained from the Materials Project database (MP-ID: mp-23409, 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
原始 CIF 数据 
# generated using pymatgen
data_Pr12C6I17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.91008363
_cell_length_b   11.91008363
_cell_length_c   19.44568692
_cell_angle_alpha   89.24069160
_cell_angle_beta   89.24069160
_cell_angle_gamma   64.18540848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12C6I17
_chemical_formula_sum   'Pr24 C12 I34'
_cell_volume   2482.80489512
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.71276334  0.29498779  0.02073077  1.0
  Pr  Pr1  1  0.70501221  0.28723666  0.47926923  1.0
  Pr  Pr2  1  0.28723666  0.70501221  0.97926923  1.0
  Pr  Pr3  1  0.29498779  0.71276334  0.52073077  1.0
  Pr  Pr4  1  0.53386936  0.54975941  0.12790906  1.0
  Pr  Pr5  1  0.45024059  0.46613064  0.37209094  1.0
  Pr  Pr6  1  0.46613064  0.45024059  0.87209094  1.0
  Pr  Pr7  1  0.54975941  0.53386936  0.62790906  1.0
  Pr  Pr8  1  0.90098771  0.42632304  0.11649286  1.0
  Pr  Pr9  1  0.57367696  0.09901229  0.38350714  1.0
  Pr  Pr10  1  0.09901229  0.57367696  0.88350714  1.0
  Pr  Pr11  1  0.42632304  0.90098771  0.61649286  1.0
  Pr  Pr12  1  0.64164440  0.64275920  0.94916598  1.0
  Pr  Pr13  1  0.35724080  0.35835560  0.55083402  1.0
  Pr  Pr14  1  0.35835560  0.35724080  0.05083402  1.0
  Pr  Pr15  1  0.64275920  0.64164440  0.44916598  1.0
  Pr  Pr16  1  0.02110203  0.07557370  0.15204907  1.0
  Pr  Pr17  1  0.92442630  0.97889797  0.34795093  1.0
  Pr  Pr18  1  0.97889797  0.92442630  0.84795093  1.0
  Pr  Pr19  1  0.07557370  0.02110203  0.65204907  1.0
  Pr  Pr20  1  0.80832839  0.33882972  0.28809734  1.0
  Pr  Pr21  1  0.66117028  0.19167161  0.21190266  1.0
  Pr  Pr22  1  0.19167161  0.66117028  0.71190266  1.0
  Pr  Pr23  1  0.33882972  0.80832839  0.78809734  1.0
  C  C24  1  0.72154790  0.36685452  0.14913375  1.0
  C  C25  1  0.63314548  0.27845210  0.35086625  1.0
  C  C26  1  0.27845210  0.63314548  0.85086625  1.0
  C  C27  1  0.36685452  0.72154790  0.64913375  1.0
  C  C28  1  0.83240523  0.25715174  0.15201103  1.0
  C  C29  1  0.74284826  0.16759477  0.34798897  1.0
  C  C30  1  0.16759477  0.74284826  0.84798897  1.0
  C  C31  1  0.25715174  0.83240523  0.65201103  1.0
  C  C32  1  0.53293718  0.53224888  0.98824907  1.0
  C  C33  1  0.46775112  0.46706282  0.51175093  1.0
  C  C34  1  0.46706282  0.46775112  0.01175093  1.0
  C  C35  1  0.53224888  0.53293718  0.48824907  1.0
  I  I36  1  0.18369060  0.20990699  0.10041123  1.0
  I  I37  1  0.79009301  0.81630940  0.39958877  1.0
  I  I38  1  0.81630940  0.79009301  0.89958877  1.0
  I  I39  1  0.20990699  0.18369060  0.60041123  1.0
  I  I40  1  0.28187762  0.80680681  0.13934311  1.0
  I  I41  1  0.19319319  0.71812238  0.36065689  1.0
  I  I42  1  0.71812238  0.19319319  0.86065689  1.0
  I  I43  1  0.80680681  0.28187762  0.63934311  1.0
  I  I44  1  0.00000000  -0.00000000  -0.00000000  1.0
  I  I45  1  0.00000000  -0.00000000  0.50000000  1.0
  I  I46  1  0.89801696  0.39570846  0.44008864  1.0
  I  I47  1  0.60429154  0.10198304  0.05991136  1.0
  I  I48  1  0.10198304  0.60429154  0.55991136  1.0
  I  I49  1  0.39570846  0.89801696  0.94008864  1.0
  I  I50  1  0.39796572  0.90789778  0.44981784  1.0
  I  I51  1  0.09210222  0.60203428  0.05018216  1.0
  I  I52  1  0.60203428  0.09210222  0.55018216  1.0
  I  I53  1  0.90789778  0.39796572  0.94981784  1.0
  I  I54  1  0.96624363  0.50295762  0.25392794  1.0
  I  I55  1  0.49704238  0.03375637  0.24607206  1.0
  I  I56  1  0.03375637  0.49704238  0.74607206  1.0
  I  I57  1  0.50295762  0.96624363  0.75392794  1.0
  I  I58  1  0.09550997  0.11273949  0.30279429  1.0
  I  I59  1  0.88726051  0.90449003  0.19720571  1.0
  I  I60  1  0.90449003  0.88726051  0.69720571  1.0
  I  I61  1  0.11273949  0.09550997  0.80279429  1.0
  I  I62  1  0.68878373  0.71283440  0.09980384  1.0
  I  I63  1  0.28716560  0.31121627  0.40019616  1.0
  I  I64  1  0.31121627  0.28716560  0.90019616  1.0
  I  I65  1  0.71283440  0.68878373  0.59980384  1.0
  I  I66  1  0.57486118  0.62795911  0.29131218  1.0
  I  I67  1  0.37204089  0.42513882  0.20868782  1.0
  I  I68  1  0.42513882  0.37204089  0.70868782  1.0
  I  I69  1  0.62795911  0.57486118  0.79131218  1.0
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