基础信息
化学式
Mn27Nb13O60
MP-ID
mp-706836
元素数
3
位点数
100
密度
5.0934
g/cm³
体积
1,190.31
ų
晶胞参数 a
5.7206
Å
晶胞参数 b
5.7042
Å
晶胞参数 c
56.8941
Å
α 角
55.91
°
β 角
55.85
°
γ 角
56.16
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 2.01 | 43.9168 | 100.0 | (0,0,1) |
| 8.05 | 10.9792 | 1.6 | (0,0,4) |
| 18.51 | 4.7946 | 3.1 | (1,1,10) |
| 20.05 | 4.4287 | 2.6 | (1,0,0) |
| 20.09 | 4.4191 | 2.4 | (0,1,0) |
| 20.22 | 4.3917 | 2.3 | (0,0,10) |
| 21.61 | 4.1118 | 1.8 | (1,1,1) |
| 21.67 | 4.1013 | 1.5 | (1,0,9) |
| 21.73 | 4.0907 | 1.5 | (0,1,9) |
| 22.77 | 3.9050 | 33.8 | (1,0,10) |
| 22.83 | 3.8956 | 33.8 | (0,1,10) |
| 22.86 | 3.8904 | 34.8 | (1,1,0) |
| 29.88 | 2.9901 | 3.5 | (1,1,19) |
| 31.38 | 2.8504 | 84.1 | (2,1,10) |
| 31.48 | 2.8417 | 81.8 | (1,2,10) |
| 31.59 | 2.8326 | 81.1 | (1,1,20) |
| 31.83 | 2.8115 | 3.2 | (1,0,-9) |
| 31.85 | 2.8100 | 3.4 | (0,1,-9) |
| 33.32 | 2.6889 | 70.0 | (1,-1,0) |
| 33.54 | 2.6717 | 66.4 | (1,0,-10) |
| 33.56 | 2.6706 | 65.7 | (0,1,-10) |
| 37.52 | 2.3973 | 7.7 | (2,2,20) |
| 38.32 | 2.3487 | 8.4 | (2,0,10) |
| 38.44 | 2.3418 | 3.2 | (0,2,10) |
能量属性
形成能/原子
-2.39824
eV/atom
能量/原子
-9.15393
eV/atom
凸包距离
0.1311
eV/atom
未修正能量
-8.2914
eV/atom
体积/原子
11.90
ų
c/a 比
9.9454
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
124.1534
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.104300
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9252
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6925
J/mol·K
Ω 参数
3.6550
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.649%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9181
越小混合越稳定
VEC
4.940
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.685
kJ/mol 且负值为放热混合
熵归一化
0.8422
固溶体倾向
0
相趋势
IM
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-706836
参考引用
The crystal structure and related material properties of Mn27Nb13O60 were obtained from the Materials Project database (MP-ID: mp-706836, 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_Mn27Nb13O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72062667
_cell_length_b 5.70424162
_cell_length_c 56.89407152
_cell_angle_alpha 55.91149186
_cell_angle_beta 55.85153390
_cell_angle_gamma 56.15992201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn27Nb13O60
_chemical_formula_sum 'Mn27 Nb13 O60'
_cell_volume 1190.31393324
_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
Mn Mn0 1 0.28302930 0.28171727 0.02767289 1.0
Mn Mn1 1 0.28266198 0.28645401 0.12809438 1.0
Mn Mn2 1 0.78486590 0.77892358 0.07790189 1.0
Mn Mn3 1 0.28313683 0.28435763 0.22855916 1.0
Mn Mn4 1 0.78604156 0.78464974 0.17827413 1.0
Mn Mn5 1 0.28069585 0.28940800 0.32846501 1.0
Mn Mn6 1 0.78306157 0.78381414 0.27847738 1.0
Mn Mn7 1 0.26923104 0.27526251 0.43153154 1.0
Mn Mn8 1 0.48388160 0.49158013 0.45427337 1.0
Mn Mn9 1 0.78504549 0.77065351 0.37967737 1.0
Mn Mn10 1 0.28399130 0.28420709 0.53130519 1.0
Mn Mn11 1 0.49545535 0.49758890 0.55287250 1.0
Mn Mn12 1 0.78400188 0.77315544 0.48188200 1.0
Mn Mn13 1 0.27615387 0.28663101 0.63201346 1.0
Mn Mn14 1 0.49308642 0.49561972 0.65180809 1.0
Mn Mn15 1 0.78491675 0.78248463 0.58070852 1.0
Mn Mn16 1 -0.00110145 0.98562139 0.69968994 1.0
Mn Mn17 1 0.31390116 0.30050977 0.72806912 1.0
Mn Mn18 1 0.51262331 0.51120936 0.74795964 1.0
Mn Mn19 1 0.79979072 0.78034677 0.68025118 1.0
Mn Mn20 1 0.29331258 0.29280020 0.82609226 1.0
Mn Mn21 1 0.50796618 0.50781972 0.84836073 1.0
Mn Mn22 1 0.80011697 0.80844600 0.77643435 1.0
Mn Mn23 1 0.30360361 0.29870275 0.92395810 1.0
Mn Mn24 1 0.51837656 0.50686071 0.94684471 1.0
Mn Mn25 1 0.79148206 0.79432320 0.87749097 1.0
Mn Mn26 1 0.78600494 0.80902693 0.97447669 1.0
Nb Nb27 1 0.00120182 0.02433810 0.99571688 1.0
Nb Nb28 1 0.50560833 0.49628151 0.04810452 1.0
Nb Nb29 1 0.49525076 0.49320317 0.14942319 1.0
Nb Nb30 1 0.99323198 0.99550698 0.09917594 1.0
Nb Nb31 1 0.49403641 0.49333068 0.24979954 1.0
Nb Nb32 1 0.99196020 0.99371379 0.30001802 1.0
Nb Nb33 1 0.99452171 0.99420567 0.19958191 1.0
Nb Nb34 1 0.49330655 0.49137169 0.35091012 1.0
Nb Nb35 1 -0.00743032 0.97702148 0.40354579 1.0
Nb Nb36 1 0.99001508 0.98526716 0.50252136 1.0
Nb Nb37 1 0.98497890 -0.00561195 0.60206380 1.0
Nb Nb38 1 0.01035505 0.00361832 0.79865457 1.0
Nb Nb39 1 0.01002990 0.00682539 0.89699833 1.0
O O40 1 0.11727441 0.35994850 0.07279526 1.0
O O41 1 0.35631909 0.71782135 0.01299058 1.0
O O42 1 0.71299307 0.11490724 0.03754468 1.0
O O43 1 0.22515207 0.85275886 0.06229154 1.0
O O44 1 0.61446434 0.22073921 0.08616276 1.0
O O45 1 0.11530606 0.36405745 0.17238037 1.0
O O46 1 0.86003376 0.60136919 0.02480446 1.0
O O47 1 0.36296569 0.72118119 0.11168287 1.0
O O48 1 0.71967487 0.11959235 0.13632205 1.0
O O49 1 0.21964285 0.86753790 0.16137767 1.0
O O50 1 0.61631150 0.21942169 0.18667965 1.0
O O51 1 0.11758219 0.36383501 0.27253206 1.0
O O52 1 0.86183409 0.61827496 0.12247136 1.0
O O53 1 0.36574626 0.72164435 0.21143645 1.0
O O54 1 0.71954016 0.11720378 0.23655225 1.0
O O55 1 0.21868765 0.86599311 0.26173946 1.0
O O56 1 0.62050322 0.22072098 0.28644732 1.0
O O57 1 0.11947031 0.35813773 0.37126195 1.0
O O58 1 0.86480879 0.61510067 0.22234649 1.0
O O59 1 0.37047146 0.71219055 0.31110821 1.0
O O60 1 0.72502444 0.11979563 0.33670481 1.0
O O61 1 0.22883755 0.86787553 0.35896205 1.0
O O62 1 0.61418204 0.23386801 0.38584991 1.0
O O63 1 0.09161098 0.36012983 0.47222366 1.0
O O64 1 0.85563527 0.61770634 0.32260151 1.0
O O65 1 0.36520233 0.73631070 0.40921714 1.0
O O66 1 0.72706089 0.10439289 0.43631390 1.0
O O67 1 0.18374133 0.89166466 0.46184256 1.0
O O68 1 0.59624249 0.18482761 0.49240333 1.0
O O69 1 0.09263100 0.35925135 0.57191654 1.0
O O70 1 0.88346149 0.63684583 0.41803627 1.0
O O71 1 0.36556155 0.70209423 0.51055830 1.0
O O72 1 0.72581508 0.09270773 0.53806086 1.0
O O73 1 0.17920276 0.91217320 0.56055731 1.0
O O74 1 0.57953257 0.19231829 0.59376079 1.0
O O75 1 0.09774372 0.37213359 0.67057459 1.0
O O76 1 0.88924082 0.61125616 0.52112062 1.0
O O77 1 0.36059105 0.70992957 0.61040319 1.0
O O78 1 0.72438618 0.09450666 0.63791450 1.0
O O79 1 0.19828040 0.89424128 0.66124181 1.0
O O80 1 0.60861275 0.17614096 0.69071589 1.0
O O81 1 0.09540948 0.37910687 0.77078204 1.0
O O82 1 0.88734132 0.60988474 0.61974459 1.0
O O83 1 0.39263085 0.69071857 0.71037286 1.0
O O84 1 0.70501903 0.10386673 0.73685568 1.0
O O85 1 0.21091579 0.91807608 0.75708340 1.0
O O86 1 0.61390533 0.20726537 0.78609678 1.0
O O87 1 0.10024005 0.37472090 0.87161421 1.0
O O88 1 0.92367814 0.59474788 0.72016640 1.0
O O89 1 0.36966827 0.73318020 0.80800264 1.0
O O90 1 0.72250420 0.10069328 0.83474710 1.0
O O91 1 0.20694925 0.89594343 0.86032819 1.0
O O92 1 0.63207012 0.19373260 0.88669129 1.0
O O93 1 0.09427311 0.37165863 0.97551423 1.0
O O94 1 0.90170699 0.62655614 0.81565526 1.0
O O95 1 0.35952814 0.73142464 0.90998094 1.0
O O96 1 0.71032042 0.10921856 0.93571321 1.0
O O97 1 0.20203513 0.88058220 0.96351962 1.0
O O98 1 0.62316647 0.19041078 0.98962506 1.0
O O99 1 0.89585971 0.61536024 0.92004095 1.0
