Ba20As13
传统材料 TRAMP-ID: mp-685008 · 空间群: Fdd2 (#43)
基础信息
化学式
Ba20As13
MP-ID
mp-685008
元素数
2
位点数
66
密度
4.8581
g/cm³
体积
2,543.39
ų
晶胞参数 a
8.7028
Å
晶胞参数 b
8.7028
Å
晶胞参数 c
43.5870
Å
α 角
109.40
°
β 角
109.40
°
γ 角
109.55
°
空间群
Fdd2
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oF
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.06585
eV/atom
能量/原子
-4.06861
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.0686
eV/atom
体积/原子
38.54
ų
c/a 比
5.0084
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
1.9988
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000790
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
Ba · 0.606
元素家族
N/A
溶质分数
0.394
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.590
家族
Binary Alloy
基质元素
Ba · 0.606
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685008
参考引用
The crystal structure and related material properties of Ba20As13 were obtained from the Materials Project database (MP-ID: mp-685008, 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_Ba20As13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70278541
_cell_length_b 8.70278541
_cell_length_c 43.58697226
_cell_angle_alpha 109.39786795
_cell_angle_beta 109.39786712
_cell_angle_gamma 109.55021647
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba20As13
_chemical_formula_sum 'Ba40 As26'
_cell_volume 2543.39009393
_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
Ba Ba0 1 0.00339839 0.88092985 0.89930114 1.0
Ba Ba1 1 0.00689469 0.38442616 0.90069886 1.0
Ba Ba2 1 0.48443265 0.00976902 0.96985095 1.0
Ba Ba3 1 0.98795730 0.86622160 0.69673155 1.0
Ba Ba4 1 0.13517690 0.16051327 0.83014905 1.0
Ba Ba5 1 0.98862309 0.33054641 0.69421695 1.0
Ba Ba6 1 0.37077559 0.48425072 0.79949984 1.0
Ba Ba7 1 0.98746743 0.84144505 0.49853804 1.0
Ba Ba8 1 0.63538597 0.62473332 0.92200566 1.0
Ba Ba9 1 0.52535569 0.01470304 0.87799434 1.0
Ba Ba10 1 0.13572614 0.12328515 0.62468275 1.0
Ba Ba11 1 0.98675052 0.37327539 0.50050016 1.0
Ba Ba12 1 0.35945965 0.51753633 0.60578305 1.0
Ba Ba13 1 0.51563225 0.99938563 0.77026897 1.0
Ba Ba14 1 0.98425072 0.87077559 0.29949984 1.0
Ba Ba15 1 0.61046307 0.62047482 0.72395347 1.0
Ba Ba16 1 0.84875383 0.49477621 0.80146196 1.0
Ba Ba17 1 0.49986941 0.01230940 0.67531725 1.0
Ba Ba18 1 0.99477621 0.34875383 0.30146196 1.0
Ba Ba19 1 0.12473332 0.13538597 0.42200566 1.0
Ba Ba20 1 0.38092985 0.50339839 0.39930114 1.0
Ba Ba21 1 0.50070548 0.99069373 0.57604653 1.0
Ba Ba22 1 0.64803980 0.66428542 0.52973103 1.0
Ba Ba23 1 0.88256483 0.50430052 0.60326845 1.0
Ba Ba24 1 0.50976902 0.98443265 0.46985095 1.0
Ba Ba25 1 0.12047482 0.11046307 0.22395347 1.0
Ba Ba26 1 0.00430052 0.38256483 0.10326845 1.0
Ba Ba27 1 0.36622160 0.48795730 0.19673155 1.0
Ba Ba28 1 0.51470304 0.02535569 0.37799434 1.0
Ba Ba29 1 0.66051327 0.63517690 0.33014905 1.0
Ba Ba30 1 0.88442616 0.50689469 0.40069886 1.0
Ba Ba31 1 0.49938563 0.01563225 0.27026897 1.0
Ba Ba32 1 0.16428542 0.14803980 0.02973103 1.0
Ba Ba33 1 0.34144505 0.48746743 0.99853804 1.0
Ba Ba34 1 0.51230940 -0.00013059 0.17531725 1.0
Ba Ba35 1 0.62328515 0.63572614 0.12468275 1.0
Ba Ba36 1 0.83054641 0.48862309 0.19421695 1.0
Ba Ba37 1 0.49069373 0.00070548 0.07604653 1.0
Ba Ba38 1 0.01753633 0.85945965 0.10578305 1.0
Ba Ba39 1 0.87327539 0.48675052 0.00050016 1.0
As As40 1 0.13193312 0.75187982 0.97690189 1.0
As As41 1 0.24802762 0.63129489 0.87299057 1.0
As As42 1 0.38307275 0.26634002 0.92700943 1.0
As As43 1 0.24910130 0.63044131 0.67740081 1.0
As As44 1 0.12555777 0.74786682 0.57582009 1.0
As As45 1 0.61020277 0.35002862 0.84665850 1.0
As As46 1 0.36876537 0.24645631 0.72417991 1.0
As As47 1 0.74742566 0.86737236 0.82309811 1.0
As As48 1 0.87691029 0.11673514 0.95334150 1.0
As As49 1 0.25187982 0.63193312 0.47690189 1.0
As As50 1 0.13129489 0.74802762 0.37299057 1.0
As As51 1 0.74343723 0.86209722 0.62259919 1.0
As As52 1 0.62944977 0.37944977 0.65000000 1.0
As As53 1 0.88228794 0.13486805 0.75094526 1.0
As As54 1 0.13044131 0.74910130 0.17740081 1.0
As As55 1 0.76634002 0.88307275 0.42700943 1.0
As As56 1 0.36737236 0.24742566 0.32309811 1.0
As As57 1 0.61673514 0.37691029 0.45334150 1.0
As As58 1 0.88014074 0.12756063 0.54905474 1.0
As As59 1 0.24786682 0.62555777 0.07582009 1.0
As As60 1 0.74645631 0.86876537 0.22417991 1.0
As As61 1 0.36209722 0.24343723 0.12259919 1.0
As As62 1 0.63486805 0.38228794 0.25094526 1.0
As As63 1 0.85002862 0.11020277 0.34665850 1.0
As As64 1 0.62756063 0.38014074 0.04905474 1.0
As As65 1 0.87944977 0.12944977 0.15000000 1.0