Nd8Re11O38
传统材料 TRAMP-ID: mp-1173646 · 空间群: P1 (#1)
基础信息
化学式
Nd8Re11O38
MP-ID
mp-1173646
元素数
3
位点数
114
密度
8.6860
g/cm³
体积
1,456.82
ų
晶胞参数 a
8.9783
Å
晶胞参数 b
9.0266
Å
晶胞参数 c
17.9758
Å
α 角
89.94
°
β 角
89.92
°
γ 角
89.97
°
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
-2.62416
eV/atom
能量/原子
-8.99428
eV/atom
凸包距离
0.0515
eV/atom
未修正能量
-8.5363
eV/atom
体积/原子
12.78
ų
c/a 比
2.0021
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
0.0608
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.000040
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 · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.593
家族
O-rich Multi-Component
基质元素
O · 0.667
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-1173646
参考引用
The crystal structure and related material properties of Nd8Re11O38 were obtained from the Materials Project database (MP-ID: mp-1173646, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Nd8Re11O38
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97831800
_cell_length_b 9.02655992
_cell_length_c 17.97583709
_cell_angle_alpha 89.94275404
_cell_angle_beta 89.92091476
_cell_angle_gamma 89.97412138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8Re11O38
_chemical_formula_sum 'Nd16 Re22 O76'
_cell_volume 1456.81935186
_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 0.66128200 0.33424300 0.17276800 1.0
Nd Nd1 1 0.15832200 0.15594600 0.07910700 1.0
Nd Nd2 1 0.84191000 0.85370500 0.09280000 1.0
Nd Nd3 1 0.34009500 0.65185100 0.17457100 1.0
Nd Nd4 1 0.15677400 0.84406400 0.42179900 1.0
Nd Nd5 1 0.66091100 0.66523100 0.32692900 1.0
Nd Nd6 1 0.33978600 0.34763300 0.32557900 1.0
Nd Nd7 1 0.84037100 0.14793100 0.40662300 1.0
Nd Nd8 1 0.68506500 0.33998000 0.67781000 1.0
Nd Nd9 1 0.15149000 0.16136100 0.58140900 1.0
Nd Nd10 1 0.84811300 0.84317000 0.57533900 1.0
Nd Nd11 1 0.34590900 0.65633900 0.67271700 1.0
Nd Nd12 1 0.14891700 0.84280000 0.92500100 1.0
Nd Nd13 1 0.65489600 0.65604600 0.82741600 1.0
Nd Nd14 1 0.31471300 0.33943100 0.82234900 1.0
Nd Nd15 1 0.84616900 0.16132600 0.91845200 1.0
Re Re16 1 0.50057200 0.13265200 0.00025700 1.0
Re Re17 1 0.36704500 0.49923900 0.99943500 1.0
Re Re18 1 0.50178000 0.86517500 0.99979000 1.0
Re Re19 1 0.00119200 0.50142200 0.06664300 1.0
Re Re20 1 0.51205400 0.99667900 0.18168700 1.0
Re Re21 1 0.98795800 0.63823600 0.24888200 1.0
Re Re22 1 0.12600600 0.00067200 0.25016100 1.0
Re Re23 1 0.98738000 0.36454600 0.25123500 1.0
Re Re24 1 0.51203400 0.00366600 0.31825900 1.0
Re Re25 1 0.00061600 0.49794500 0.43317800 1.0
Re Re26 1 0.50069900 0.13553000 0.50072400 1.0
Re Re27 1 0.63402000 0.50023000 0.50005000 1.0
Re Re28 1 0.36688100 0.50143200 0.50006000 1.0
Re Re29 1 0.49958900 0.86812600 0.49908600 1.0
Re Re30 1 0.99692100 0.48803700 0.56810800 1.0
Re Re31 1 0.49780300 0.00089500 0.68274500 1.0
Re Re32 1 0.00013600 0.62618200 0.74978300 1.0
Re Re33 1 0.13679500 0.01125700 0.75145300 1.0
Re Re34 1 0.86302900 0.01134900 0.74864600 1.0
Re Re35 1 0.50186000 0.00072100 0.81722100 1.0
Re Re36 1 0.00338800 0.48854800 0.93172100 1.0
Re Re37 1 0.63434000 0.50007900 0.00046900 1.0
O O38 1 0.00375100 0.99920800 0.00251500 1.0
O O39 1 0.99997400 0.67704100 0.00022700 1.0
O O40 1 0.66054400 0.28163800 0.01488400 1.0
O O41 1 0.78458700 0.52389500 0.08096700 1.0
O O42 1 0.49941200 0.49801000 0.09026000 1.0
O O43 1 0.68081600 0.99939100 0.99958900 1.0
O O44 1 0.33947500 0.71577300 0.01499800 1.0
O O45 1 0.21721500 0.46922000 0.08151700 1.0
O O46 1 0.54010400 0.83274100 0.10906500 1.0
O O47 1 0.49136800 0.50005900 0.25007900 1.0
O O48 1 0.96973500 0.33967100 0.14349900 1.0
O O49 1 0.50671800 0.82121700 0.24802900 1.0
O O50 1 0.45454600 0.16322300 0.10811400 1.0
O O51 1 0.03753200 0.66505000 0.14065700 1.0
O O52 1 0.29515800 0.97693800 0.17730500 1.0
O O53 1 0.80766900 0.50062800 0.24994900 1.0
O O54 1 0.50690000 0.17902400 0.25181400 1.0
O O55 1 0.15553000 0.78509100 0.26361300 1.0
O O56 1 0.01387800 0.99700300 0.16468800 1.0
O O57 1 0.29510100 0.02403000 0.32290600 1.0
O O58 1 0.83244800 0.77038800 0.22607600 1.0
O O59 1 0.15513100 0.21616100 0.23653400 1.0
O O60 1 0.01385900 0.00433200 0.33575000 1.0
O O61 1 0.70627300 0.05679500 0.15908600 1.0
O O62 1 0.17419600 0.50090700 0.24982900 1.0
O O63 1 0.83220600 0.23123000 0.27388000 1.0
O O64 1 0.70616300 0.94326300 0.34059200 1.0
O O65 1 0.03846300 0.33701000 0.35817700 1.0
O O66 1 0.99980600 0.99290900 0.49798600 1.0
O O67 1 0.45447300 0.83681400 0.39164500 1.0
O O68 1 0.00565100 0.31482200 0.49517000 1.0
O O69 1 0.96882100 0.66283900 0.35737400 1.0
O O70 1 0.53982400 0.16751600 0.39079100 1.0
O O71 1 0.78417700 0.47458100 0.41864400 1.0
O O72 1 0.31917600 0.00253500 0.50048500 1.0
O O73 1 0.99922700 0.67696800 0.49951800 1.0
O O74 1 0.66186400 0.28566200 0.51257400 1.0
O O75 1 0.50016900 0.50069000 0.40979800 1.0
O O76 1 0.78155300 0.53646100 0.58158600 1.0
O O77 1 0.34018100 0.28439400 0.48570500 1.0
O O78 1 0.66128600 0.71836100 0.48461300 1.0
O O79 1 0.50064400 0.49912600 0.59008600 1.0
O O80 1 0.21698600 0.52888300 0.41886800 1.0
O O81 1 0.68030800 0.00098400 0.49964800 1.0
O O82 1 0.33726400 0.71758900 0.51528400 1.0
O O83 1 0.21502400 0.46973300 0.58081900 1.0
O O84 1 0.53068100 0.84018600 0.60805800 1.0
O O85 1 0.50035700 0.50405600 0.75004700 1.0
O O86 1 0.95349800 0.33052300 0.63344200 1.0
O O87 1 0.50018400 0.81956300 0.74998600 1.0
O O88 1 0.47192200 0.16093300 0.60846100 1.0
O O89 1 0.02612900 0.65397500 0.64183100 1.0
O O90 1 0.28300400 0.95518100 0.66778100 1.0
O O91 1 0.82841000 0.51418100 0.74795600 1.0
O O92 1 0.49994700 0.17994900 0.75003900 1.0
O O93 1 0.14526900 0.79489400 0.76177600 1.0
O O94 1 0.99612600 0.00614100 0.66002700 1.0
O O95 1 0.28204900 0.03863400 0.83355700 1.0
O O96 1 0.85477200 0.79484200 0.73824900 1.0
O O97 1 0.18100900 0.20514900 0.72150500 1.0
O O98 1 0.00344500 0.00615700 0.84007900 1.0
O O99 1 0.71789100 0.03864300 0.66660600 1.0
O O100 1 0.17154500 0.51413300 0.75189400 1.0
O O101 1 0.81875400 0.20528900 0.77848300 1.0
O O102 1 0.71686000 0.95497600 0.83214100 1.0
O O103 1 0.04766100 0.33010800 0.86705200 1.0
O O104 1 0.47010600 0.83902900 0.89155400 1.0
O O105 1 0.99145600 0.31539300 0.00483400 1.0
O O106 1 0.97371700 0.65375100 0.85796100 1.0
O O107 1 0.52892500 0.15966000 0.89197600 1.0
O O108 1 0.78547500 0.46915600 0.91948700 1.0
O O109 1 0.31991200 0.99768000 0.00017500 1.0
O O110 1 0.50023500 0.49914000 0.91003700 1.0
O O111 1 0.33740200 0.28373800 0.98564300 1.0
O O112 1 0.66222400 0.71529300 0.98607500 1.0
O O113 1 0.21932800 0.53646600 0.91782900 1.0