Nd13(B2O13)2
传统材料 TRAMP-ID: mp-1203797 · 空间群: P2_1/c (#14)
基础信息
化学式
Nd13(B2O13)2
MP-ID
mp-1203797
元素数
3
位点数
86
密度
6.2751
g/cm³
体积
1,235.47
ų
晶胞参数 a
12.7759
Å
晶胞参数 b
6.7995
Å
晶胞参数 c
14.4263
Å
α 角
80.35
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-3.58974
eV/atom
能量/原子
-8.64440
eV/atom
凸包距离
0.0021
eV/atom
未修正能量
-8.2290
eV/atom
体积/原子
14.37
ų
c/a 比
1.1292
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
1.9831
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001610
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 · 0.605
元素家族
N/A
溶质分数
0.395
间隙分数
0.093
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.596
家族
Interstitial Alloy
基质元素
O · 0.605
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-1203797
参考引用
The crystal structure and related material properties of Nd13(B2O13)2 were obtained from the Materials Project database (MP-ID: mp-1203797, 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_Nd13(B2O13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77593400
_cell_length_b 6.79947100
_cell_length_c 14.42633718
_cell_angle_alpha 80.34674610
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd13(B2O13)2
_chemical_formula_sum 'Nd26 B8 O52'
_cell_volume 1235.46534182
_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
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.61100600 0.48728600 0.58630900 1.0
Nd Nd3 1 0.11100600 0.51271400 0.91369100 1.0
Nd Nd4 1 0.38899400 0.51271400 0.41369100 1.0
Nd Nd5 1 0.88899400 0.48728600 0.08630900 1.0
Nd Nd6 1 0.69204400 0.85669900 0.97117600 1.0
Nd Nd7 1 0.19204400 0.14330100 0.52882400 1.0
Nd Nd8 1 0.30795600 0.14330100 0.02882400 1.0
Nd Nd9 1 0.80795600 0.85669900 0.47117600 1.0
Nd Nd10 1 0.88509900 0.32828700 0.55558700 1.0
Nd Nd11 1 0.38509900 0.67171300 0.94441300 1.0
Nd Nd12 1 0.11490100 0.67171300 0.44441300 1.0
Nd Nd13 1 0.61490100 0.32828700 0.05558700 1.0
Nd Nd14 1 0.80144100 0.37584900 0.83862200 1.0
Nd Nd15 1 0.30144100 0.62415100 0.66137800 1.0
Nd Nd16 1 0.19855900 0.62415100 0.16137800 1.0
Nd Nd17 1 0.69855900 0.37584900 0.33862200 1.0
Nd Nd18 1 0.99934000 0.76674500 0.66828700 1.0
Nd Nd19 1 0.49934000 0.23325500 0.83171300 1.0
Nd Nd20 1 0.00066000 0.23325500 0.33171300 1.0
Nd Nd21 1 0.50066000 0.76674500 0.16828700 1.0
Nd Nd22 1 0.71356000 0.94416400 0.70058100 1.0
Nd Nd23 1 0.21356000 0.05583600 0.79941900 1.0
Nd Nd24 1 0.28644000 0.05583600 0.29941900 1.0
Nd Nd25 1 0.78644000 0.94416400 0.20058100 1.0
B B26 1 0.90449800 0.86058300 0.83718400 1.0
B B27 1 0.40449800 0.13941700 0.66281600 1.0
B B28 1 0.09550200 0.13941700 0.16281600 1.0
B B29 1 0.59550200 0.86058300 0.33718400 1.0
B B30 1 0.55098500 0.67790700 0.78962600 1.0
B B31 1 0.05098500 0.32209300 0.71037400 1.0
B B32 1 0.44901500 0.32209300 0.21037400 1.0
B B33 1 0.94901500 0.67790700 0.28962600 1.0
O O34 1 0.35122800 0.98985000 0.62915300 1.0
O O35 1 0.85122800 0.01015000 0.87084700 1.0
O O36 1 0.64877200 0.01015000 0.37084700 1.0
O O37 1 0.14877200 0.98985000 0.12915300 1.0
O O38 1 0.01201700 0.83824500 0.84834500 1.0
O O39 1 0.51201700 0.16175500 0.65165500 1.0
O O40 1 0.98798300 0.16175500 0.15165500 1.0
O O41 1 0.48798300 0.83824500 0.34834500 1.0
O O42 1 0.84946900 0.73406600 0.78828800 1.0
O O43 1 0.34946900 0.26593400 0.71171200 1.0
O O44 1 0.15053100 0.26593400 0.21171200 1.0
O O45 1 0.65053100 0.73406600 0.28828800 1.0
O O46 1 0.63121500 0.57520100 0.75472000 1.0
O O47 1 0.13121500 0.42479900 0.74528000 1.0
O O48 1 0.36878500 0.42479900 0.24528000 1.0
O O49 1 0.86878500 0.57520100 0.25472000 1.0
O O50 1 0.95111200 0.40010500 0.71079700 1.0
O O51 1 0.45111200 0.59989500 0.78920300 1.0
O O52 1 0.04888800 0.59989500 0.28920300 1.0
O O53 1 0.54888800 0.40010500 0.21079700 1.0
O O54 1 0.57422500 0.85273100 0.82533000 1.0
O O55 1 0.07422500 0.14726900 0.67467000 1.0
O O56 1 0.42577500 0.14726900 0.17467000 1.0
O O57 1 0.92577500 0.85273100 0.32533000 1.0
O O58 1 0.65499200 0.83907500 0.56884300 1.0
O O59 1 0.15499200 0.16092500 0.93115700 1.0
O O60 1 0.34500800 0.16092500 0.43115700 1.0
O O61 1 0.84500800 0.83907500 0.06884300 1.0
O O62 1 0.05448400 0.65449600 0.04954600 1.0
O O63 1 0.55448400 0.34550400 0.45045400 1.0
O O64 1 0.94551600 0.34550400 0.95045400 1.0
O O65 1 0.44551600 0.65449600 0.54954600 1.0
O O66 1 0.73837500 0.28037600 0.67836600 1.0
O O67 1 0.23837500 0.71962400 0.82163400 1.0
O O68 1 0.26162500 0.71962400 0.32163400 1.0
O O69 1 0.76162500 0.28037600 0.17836600 1.0
O O70 1 0.86439500 0.97643100 0.60624400 1.0
O O71 1 0.36439500 0.02356900 0.89375600 1.0
O O72 1 0.13560500 0.02356900 0.39375600 1.0
O O73 1 0.63560500 0.97643100 0.10624400 1.0
O O74 1 0.75125000 0.52054000 0.97840100 1.0
O O75 1 0.25125000 0.47946000 0.52159900 1.0
O O76 1 0.24875000 0.47946000 0.02159900 1.0
O O77 1 0.74875000 0.52054000 0.47840100 1.0
O O78 1 0.15650700 0.80578900 0.59020700 1.0
O O79 1 0.65650700 0.19421100 0.90979300 1.0
O O80 1 0.84349300 0.19421100 0.40979300 1.0
O O81 1 0.34349300 0.80578900 0.09020700 1.0
O O82 1 0.95382900 0.66577900 0.53109800 1.0
O O83 1 0.45382900 0.33422100 0.96890200 1.0
O O84 1 0.04617100 0.33422100 0.46890200 1.0
O O85 1 0.54617100 0.66577900 0.03109800 1.0