Nd20Mn19O60
传统材料 TRAMP-ID: mp-1173614 · 空间群: P-1 (#2)
基础信息
化学式
Nd20Mn19O60
MP-ID
mp-1173614
元素数
3
位点数
99
密度
6.5890
g/cm³
体积
1,232.01
ų
晶胞参数 a
9.4555
Å
晶胞参数 b
11.0583
Å
晶胞参数 c
12.9745
Å
α 角
74.58
°
β 角
75.68
°
γ 角
73.48
°
空间群
P-1
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
-2.95424
eV/atom
能量/原子
-8.67463
eV/atom
凸包距离
0.0062
eV/atom
未修正能量
-7.9381
eV/atom
体积/原子
12.44
ų
c/a 比
1.3722
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
73.0061
μB
磁有序
FM
磁性位点数
19
磁化强度/体积
0.059260
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 · 0.606
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
B
评分
0.575
家族
O-rich Multi-Component
基质元素
O · 0.606
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-1173614
参考引用
The crystal structure and related material properties of Nd20Mn19O60 were obtained from the Materials Project database (MP-ID: mp-1173614, 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_Nd20Mn19O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45553400
_cell_length_b 11.05832071
_cell_length_c 12.97452081
_cell_angle_alpha 74.57936807
_cell_angle_beta 75.68323258
_cell_angle_gamma 73.48216550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Mn19O60
_chemical_formula_sum 'Nd20 Mn19 O60'
_cell_volume 1232.01210931
_cell_formula_units_Z 1
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 0.45797100 0.29246600 0.81838100 1.0
Nd Nd1 1 0.77341900 0.97852400 0.72608400 1.0
Nd Nd2 1 0.85819500 0.89254100 0.01951200 1.0
Nd Nd3 1 0.43043900 0.81915100 0.87488900 1.0
Nd Nd4 1 0.17066700 0.58100600 0.92513200 1.0
Nd Nd5 1 0.25718300 0.49082800 0.22253400 1.0
Nd Nd6 1 0.74281700 0.50917200 0.77746600 1.0
Nd Nd7 1 0.82933300 0.41899400 0.07486800 1.0
Nd Nd8 1 0.56956100 0.18084900 0.12511100 1.0
Nd Nd9 1 0.65979300 0.09331200 0.41907300 1.0
Nd Nd10 1 0.14180500 0.10745900 0.98048800 1.0
Nd Nd11 1 0.22658100 0.02147600 0.27391600 1.0
Nd Nd12 1 0.97366400 0.76483500 0.33338500 1.0
Nd Nd13 1 0.05111300 0.68145000 0.61334900 1.0
Nd Nd14 1 0.54202900 0.70753400 0.18161900 1.0
Nd Nd15 1 0.64289200 0.61160200 0.47806300 1.0
Nd Nd16 1 0.35710800 0.38839800 0.52193700 1.0
Nd Nd17 1 0.94888700 0.31855000 0.38665100 1.0
Nd Nd18 1 0.02633600 0.23516500 0.66661500 1.0
Nd Nd19 1 0.34020700 0.90668800 0.58092700 1.0
Mn Mn20 1 0.09979600 0.39950800 0.80295700 1.0
Mn Mn21 1 0.40058000 0.10028900 0.69698900 1.0
Mn Mn22 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn23 1 0.80065500 0.70000400 0.89934000 1.0
Mn Mn24 1 0.10007200 0.90145800 0.79787200 1.0
Mn Mn25 1 0.90020400 0.60049200 0.19704300 1.0
Mn Mn26 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn27 1 0.19934500 0.29999600 0.10066000 1.0
Mn Mn28 1 0.30430100 0.19480600 0.40139800 1.0
Mn Mn29 1 0.80081300 0.19936500 0.89892200 1.0
Mn Mn30 1 0.89992800 0.09854200 0.20212800 1.0
Mn Mn31 1 0.59942000 0.89971100 0.30301100 1.0
Mn Mn32 1 0.69569900 0.80519400 0.59860200 1.0
Mn Mn33 1 0.19918700 0.80063500 0.10107800 1.0
Mn Mn34 1 0.30449000 0.70216200 0.40195100 1.0
Mn Mn35 1 0.60191300 0.39940200 0.30126900 1.0
Mn Mn36 1 0.69551000 0.29783800 0.59804900 1.0
Mn Mn37 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn38 1 0.39808700 0.60059800 0.69873100 1.0
O O39 1 0.27596200 0.27253300 0.70662600 1.0
O O40 1 0.74854200 0.29666100 0.75767200 1.0
O O41 1 0.99320000 0.25562300 0.85879600 1.0
O O42 1 0.67538400 0.87180900 0.90688600 1.0
O O43 1 0.91959300 0.03378100 0.82605900 1.0
O O44 1 0.80255600 0.74142700 0.72219500 1.0
O O45 1 0.21695100 0.03607000 0.71793100 1.0
O O46 1 0.98209900 0.76840100 0.87873100 1.0
O O47 1 0.39432700 0.05767500 0.87699400 1.0
O O48 1 0.15074300 0.89668300 0.95820700 1.0
O O49 1 0.28265300 0.76547800 0.77289200 1.0
O O50 1 0.20858700 0.54275300 0.74121000 1.0
O O51 1 0.39274700 0.85666400 0.05865800 1.0
O O52 1 0.31923500 0.63436500 0.02565500 1.0
O O53 1 0.07364100 0.47286100 0.10608400 1.0
O O54 1 0.20795200 0.33960100 0.92368100 1.0
O O55 1 0.44946900 0.50369400 0.84134900 1.0
O O56 1 0.61874800 0.63173800 0.92009200 1.0
O O57 1 0.38125200 0.36826200 0.07990800 1.0
O O58 1 0.55053100 0.49630600 0.15865100 1.0
O O59 1 0.79204800 0.66039900 0.07631900 1.0
O O60 1 0.92635900 0.52713900 0.89391600 1.0
O O61 1 0.68076500 0.36563500 0.97434500 1.0
O O62 1 0.60725300 0.14333600 0.94134200 1.0
O O63 1 0.79141300 0.45724700 0.25879000 1.0
O O64 1 0.47092000 0.07885300 0.30957500 1.0
O O65 1 0.71734700 0.23452200 0.22710800 1.0
O O66 1 0.84925700 0.10331700 0.04179300 1.0
O O67 1 0.60567300 0.94232500 0.12300600 1.0
O O68 1 0.01790100 0.23159900 0.12126900 1.0
O O69 1 0.78304900 0.96393000 0.28206900 1.0
O O70 1 0.19744400 0.25857300 0.27780500 1.0
O O71 1 0.95030500 0.10092200 0.36007800 1.0
O O72 1 0.08040700 0.96621900 0.17394100 1.0
O O73 1 0.32461600 0.12819100 0.09311400 1.0
O O74 1 0.00680000 0.74437700 0.14120400 1.0
O O75 1 0.20078500 0.05648900 0.45484100 1.0
O O76 1 0.11429500 0.84050500 0.42727000 1.0
O O77 1 0.84685900 0.69700700 0.51636500 1.0
O O78 1 0.25145800 0.70333900 0.24232800 1.0
O O79 1 0.00399200 0.54137300 0.31508700 1.0
O O80 1 0.41754600 0.83462300 0.32050100 1.0
O O81 1 0.18788300 0.57987500 0.46754800 1.0
O O82 1 0.58832600 0.86485300 0.47817500 1.0
O O83 1 0.35226600 0.69575500 0.55524100 1.0
O O84 1 0.72403800 0.72746700 0.29337400 1.0
O O85 1 0.48680700 0.56449600 0.37251600 1.0
O O86 1 0.41140600 0.33923800 0.34196700 1.0
O O87 1 0.58859400 0.66076200 0.65803300 1.0
O O88 1 0.51319300 0.43550400 0.62748400 1.0
O O89 1 0.64773400 0.30424500 0.44475900 1.0
O O90 1 0.41167400 0.13514700 0.52182500 1.0
O O91 1 0.81211700 0.42012500 0.53245200 1.0
O O92 1 0.58245400 0.16537700 0.67949900 1.0
O O93 1 0.99600800 0.45862700 0.68491300 1.0
O O94 1 0.88570500 0.15949500 0.57273000 1.0
O O95 1 0.15314100 0.30299300 0.48363500 1.0
O O96 1 0.79921500 0.94351100 0.54515900 1.0
O O97 1 0.04969500 0.89907800 0.63992200 1.0
O O98 1 0.52908000 0.92114700 0.69042500 1.0