Sc15C19
传统材料 TRAMP-ID: mp-15957 · 空间群: P4/mnc (#128)
基础信息
化学式
Sc15C19
MP-ID
mp-15957
元素数
2
位点数
68
密度
3.6157
g/cm³
体积
829.00
ų
晶胞参数 a
7.5386
Å
晶胞参数 b
7.5386
Å
晶胞参数 c
14.5872
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/mnc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 12.13 | 7.2936 | 2.5 | (0,0,2) |
| 13.22 | 6.6972 | 1.9 | (1,0,1) |
| 24.41 | 3.6468 | 2.7 | (0,0,4) |
| 26.44 | 3.3714 | 2.0 | (2,1,0) |
| 29.18 | 3.0603 | 9.5 | (2,1,2) |
| 32.31 | 2.7706 | 100.0 | (2,1,3) |
| 32.92 | 2.7208 | 3.0 | (1,0,5) |
| 36.29 | 2.4756 | 74.1 | (2,1,4) |
| 36.97 | 2.4312 | 59.0 | (0,0,6) |
| 37.74 | 2.3839 | 73.3 | (3,1,0) |
| 38.26 | 2.3527 | 92.0 | (3,1,1) |
| 40.79 | 2.2120 | 1.3 | (1,1,6) |
| 40.91 | 2.2061 | 5.8 | (2,1,5) |
| 42.22 | 2.1405 | 13.5 | (3,1,3) |
| 43.27 | 2.0908 | 1.8 | (3,2,0) |
| 46.03 | 1.9719 | 1.4 | (2,1,6) |
| 49.37 | 1.8460 | 7.3 | (3,1,5) |
| 50.02 | 1.8234 | 7.4 | (0,0,8) |
| 50.30 | 1.8139 | 1.1 | (3,2,4) |
| 51.56 | 1.7726 | 1.6 | (2,1,7) |
| 53.86 | 1.7022 | 29.9 | (3,1,6) |
| 54.43 | 1.6857 | 28.4 | (4,2,0) |
| 54.82 | 1.6746 | 19.6 | (4,2,1) |
| 56.03 | 1.6414 | 1.2 | (2,0,8) |
能量属性
形成能/原子
-0.54740
eV/atom
能量/原子
-11.13490
eV/atom
凸包距离
0.0017
eV/atom
未修正能量
-8.3637
eV/atom
体积/原子
12.19
ų
c/a 比
1.9350
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
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
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
C · 0.559
元素家族
N/A
溶质分数
0.441
间隙分数
0.559
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.646
家族
Binary Alloy
基质元素
C · 0.559
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-15957
参考引用
The crystal structure and related material properties of Sc15C19 were obtained from the Materials Project database (MP-ID: mp-15957, 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_Sc15C19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53863275
_cell_length_b 7.53863275
_cell_length_c 14.58714526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc15C19
_chemical_formula_sum 'Sc30 C38'
_cell_volume 829.00181507
_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
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc1 1 0.00000000 -0.00000000 0.00000000 1.0
Sc Sc2 1 0.00000000 -0.00000000 0.33360027 1.0
Sc Sc3 1 0.00000000 -0.00000000 0.66639973 1.0
Sc Sc4 1 0.50000000 0.50000000 0.16641203 1.0
Sc Sc5 1 0.50000000 0.50000000 0.83358797 1.0
Sc Sc6 1 0.59833023 0.21644982 0.64639699 1.0
Sc Sc7 1 0.40166977 0.78355018 0.64639699 1.0
Sc Sc8 1 0.28354636 0.90167010 0.14640103 1.0
Sc Sc9 1 0.78355018 0.59833023 0.35360301 1.0
Sc Sc10 1 0.21644982 0.40166977 0.35360301 1.0
Sc Sc11 1 0.90167010 0.71645364 0.85359897 1.0
Sc Sc12 1 0.09832990 0.28354636 0.85359897 1.0
Sc Sc13 1 0.71645364 0.09832990 0.14640103 1.0
Sc Sc14 1 0.78353737 0.59833288 0.64641307 1.0
Sc Sc15 1 0.21646263 0.40166712 0.64641307 1.0
Sc Sc16 1 0.90166760 0.71646607 0.14641704 1.0
Sc Sc17 1 0.40166712 0.78353737 0.35358693 1.0
Sc Sc18 1 0.59833288 0.21646263 0.35358693 1.0
Sc Sc19 1 0.71646607 0.09833240 0.85358296 1.0
Sc Sc20 1 0.28353393 0.90166760 0.85358296 1.0
Sc Sc21 1 0.09833240 0.28353393 0.14641704 1.0
Sc Sc22 1 0.70376816 0.90761694 0.49998406 1.0
Sc Sc23 1 0.29623184 0.09238306 0.49998406 1.0
Sc Sc24 1 0.59238353 0.79623308 0.99998419 1.0
Sc Sc25 1 0.09238306 0.70376816 0.50001594 1.0
Sc Sc26 1 0.90761694 0.29623184 0.50001594 1.0
Sc Sc27 1 0.79623308 0.40761647 0.00001581 1.0
Sc Sc28 1 0.20376692 0.59238353 0.00001581 1.0
Sc Sc29 1 0.40761647 0.20376692 0.99998419 1.0
C C30 1 0.50000000 0.50000000 0.00000000 1.0
C C31 1 0.00000000 -0.00000000 0.50000000 1.0
C C32 1 0.50000000 0.50000000 0.66141504 1.0
C C33 1 0.50000000 0.50000000 0.33858496 1.0
C C34 1 0.00000000 -0.00000000 0.83857751 1.0
C C35 1 0.00000000 -0.00000000 0.16142249 1.0
C C36 1 0.90585881 0.30283201 0.66727685 1.0
C C37 1 0.09414119 0.69716799 0.66727685 1.0
C C38 1 0.19716736 0.59414143 0.16728345 1.0
C C39 1 0.69716799 0.90585881 0.33272315 1.0
C C40 1 0.30283201 0.09414119 0.33272315 1.0
C C41 1 0.59414143 0.80283264 0.83271655 1.0
C C42 1 0.40585857 0.19716736 0.83271655 1.0
C C43 1 0.80283264 0.40585857 0.16728345 1.0
C C44 1 0.65079629 0.84925055 0.74995805 1.0
C C45 1 0.34920371 0.15074945 0.74995805 1.0
C C46 1 0.60308742 0.19803861 0.49999027 1.0
C C47 1 0.65074784 0.84920199 0.24996634 1.0
C C48 1 0.84925055 0.34920371 0.25004195 1.0
C C49 1 0.84920199 0.34925216 0.75003366 1.0
C C50 1 0.15079801 0.65074784 0.75003366 1.0
C C51 1 0.34925216 0.15079801 0.24996634 1.0
C C52 1 0.69718565 0.90587328 0.66716537 1.0
C C53 1 0.30281435 0.09412672 0.66716537 1.0
C C54 1 0.59412718 0.80281490 0.16717202 1.0
C C55 1 0.09412672 0.69718565 0.33283463 1.0
C C56 1 0.90587328 0.30281435 0.33283463 1.0
C C57 1 0.80281490 0.40587282 0.83282798 1.0
C C58 1 0.19718510 0.59412718 0.83282798 1.0
C C59 1 0.40587282 0.19718510 0.16717202 1.0
C C60 1 0.69803947 0.10308646 0.99999032 1.0
C C61 1 0.10308646 0.30196053 0.00000968 1.0
C C62 1 0.89691354 0.69803947 0.00000968 1.0
C C63 1 0.19803861 0.39691258 0.50000973 1.0
C C64 1 0.80196139 0.60308742 0.50000973 1.0
C C65 1 0.30196053 0.89691354 0.99999032 1.0
C C66 1 0.39691258 0.80196139 0.49999027 1.0
C C67 1 0.15074945 0.65079629 0.25004195 1.0
