基础信息
化学式
La14Mn16O45
MP-ID
mp-698613
元素数
3
位点数
75
密度
5.9609
g/cm³
体积
987.16
ų
晶胞参数 a
5.6238
Å
晶胞参数 b
5.6012
Å
晶胞参数 c
31.3414
Å
α 角
89.41
°
β 角
90.29
°
γ 角
90.33
°
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 |
|---|---|---|---|
| 2.82 | 31.3394 | 100.0 | (0,0,1) |
| 5.64 | 15.6697 | 1.8 | (0,0,2) |
| 8.46 | 10.4465 | 6.9 | (0,0,3) |
| 11.29 | 7.8348 | 12.9 | (0,0,4) |
| 14.13 | 6.2679 | 8.2 | (0,0,5) |
| 15.76 | 5.6236 | 8.2 | (1,0,0) |
| 15.82 | 5.6008 | 5.6 | (0,1,0) |
| 16.00 | 5.5401 | 4.0 | (1,0,-1) |
| 16.03 | 5.5303 | 3.6 | (1,0,1) |
| 16.05 | 5.5232 | 2.2 | (0,1,1) |
| 16.10 | 5.5036 | 2.5 | (0,1,-1) |
| 17.88 | 4.9622 | 1.9 | (1,0,-3) |
| 17.89 | 4.9573 | 1.4 | (0,1,3) |
| 17.95 | 4.9413 | 3.1 | (1,0,3) |
| 19.38 | 4.5796 | 4.5 | (1,0,-4) |
| 19.39 | 4.5786 | 2.4 | (0,1,4) |
| 19.48 | 4.5577 | 5.7 | (1,0,4) |
| 19.58 | 4.5343 | 2.0 | (0,1,-4) |
| 19.83 | 4.4771 | 6.1 | (0,0,7) |
| 21.16 | 4.1978 | 1.3 | (0,1,5) |
| 21.17 | 4.1964 | 1.8 | (1,0,-5) |
| 21.28 | 4.1753 | 3.3 | (1,0,5) |
| 21.38 | 4.1552 | 1.1 | (0,1,-5) |
| 22.34 | 3.9799 | 18.8 | (1,-1,0) |
能量属性
形成能/原子
-2.85392
eV/atom
能量/原子
-8.69864
eV/atom
凸包距离
0.2320
eV/atom
未修正能量
-7.9306
eV/atom
体积/原子
13.16
ų
c/a 比
5.5730
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
64.0002
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.064830
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
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.420
家族
O-rich Multi-Component
基质元素
O · 0.600
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-698613
参考引用
The crystal structure and related material properties of La14Mn16O45 were obtained from the Materials Project database (MP-ID: mp-698613, 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_La14Mn16O45
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62377179
_cell_length_b 5.60114996
_cell_length_c 31.34142626
_cell_angle_alpha 89.41039523
_cell_angle_beta 90.29322811
_cell_angle_gamma 90.33333623
_symmetry_Int_Tables_number 1
_chemical_formula_structural La14Mn16O45
_chemical_formula_sum 'La14 Mn16 O45'
_cell_volume 987.16044279
_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
La La0 1 0.99226800 0.97767400 0.17632100 1.0
La La1 1 0.00278400 0.98782300 0.42764500 1.0
La La2 1 0.00772000 0.97002500 0.68736200 1.0
La La3 1 0.00933900 0.97567900 0.94648500 1.0
La La4 1 0.49441200 0.48694900 0.43331900 1.0
La La5 1 0.51646500 0.48422900 0.18498500 1.0
La La6 1 0.49068300 0.46936500 0.68752800 1.0
La La7 1 0.49727800 0.47583700 0.94172600 1.0
La La8 1 0.52038000 0.52844400 0.06183900 1.0
La La9 1 0.51417900 0.53522500 0.31374600 1.0
La La10 1 0.50764300 0.53158300 0.81489900 1.0
La La11 1 0.50617000 0.53309800 0.55981700 1.0
La La12 1 0.99131100 0.03097500 0.81607800 1.0
La La13 1 0.98993700 0.03265200 0.55876400 1.0
Mn Mn14 1 0.00332500 0.48602800 0.12587100 1.0
Mn Mn15 1 0.99499200 0.50349400 0.37344500 1.0
Mn Mn16 1 0.99847600 0.50111900 0.62377400 1.0
Mn Mn17 1 0.00120400 0.50066600 0.87755400 1.0
Mn Mn18 1 0.99982500 0.49029500 0.00147500 1.0
Mn Mn19 1 0.98521000 0.50751300 0.25020900 1.0
Mn Mn20 1 0.99860300 0.50546800 0.49722700 1.0
Mn Mn21 1 0.99849000 0.50113300 0.75130200 1.0
Mn Mn22 1 0.50102400 0.01163200 0.36907300 1.0
Mn Mn23 1 0.49718300 0.99974400 0.12301300 1.0
Mn Mn24 1 0.50973400 0.99783600 0.00524800 1.0
Mn Mn25 1 0.49875900 0.00143700 0.62357800 1.0
Mn Mn26 1 0.52789700 0.99505800 0.25297700 1.0
Mn Mn27 1 0.49692600 0.00034700 0.87832100 1.0
Mn Mn28 1 0.49957100 0.00059200 0.75133500 1.0
Mn Mn29 1 0.49396200 0.00467900 0.49630200 1.0
O O30 1 0.07867900 0.48517300 0.55908700 1.0
O O31 1 0.08024100 0.48410100 0.81562900 1.0
O O32 1 0.21301600 0.22112800 0.48559200 1.0
O O33 1 0.22180000 0.21828400 0.73986600 1.0
O O34 1 0.23796600 0.24080100 0.99316400 1.0
O O35 1 0.24012600 0.23541500 0.13253200 1.0
O O36 1 0.23874000 0.25892200 0.38158600 1.0
O O37 1 0.21771400 0.21906300 0.63488500 1.0
O O38 1 0.21413200 0.21596800 0.88896900 1.0
O O39 1 0.29331900 0.66878900 0.24520300 1.0
O O40 1 0.26381000 0.71820400 0.13420200 1.0
O O41 1 0.26292700 0.73156400 0.37994800 1.0
O O42 1 0.27630500 0.72306400 0.48697300 1.0
O O43 1 0.28140800 0.71806900 0.63482900 1.0
O O44 1 0.27935400 0.71791700 0.88789200 1.0
O O45 1 0.27937300 0.71804900 0.73999000 1.0
O O46 1 0.27302700 0.71292700 0.99443700 1.0
O O47 1 0.44589200 0.95618100 0.06389500 1.0
O O48 1 0.42045900 0.01156000 0.30919700 1.0
O O49 1 0.42056800 0.98709400 0.81493300 1.0
O O50 1 0.41931300 0.98886900 0.56035000 1.0
O O51 1 0.57021000 0.01346800 0.43298200 1.0
O O52 1 0.58023200 0.01675500 0.68729800 1.0
O O53 1 0.54320300 0.02173000 0.18987600 1.0
O O54 1 0.57696900 0.00998600 0.94123300 1.0
O O55 1 0.72517400 0.28497000 0.01047400 1.0
O O56 1 0.72752000 0.27865500 0.11842000 1.0
O O57 1 0.69481800 0.30992200 0.25735700 1.0
O O58 1 0.72010500 0.28351100 0.76221000 1.0
O O59 1 0.71867000 0.28272500 0.86652800 1.0
O O60 1 0.73146100 0.28537100 0.36545800 1.0
O O61 1 0.71646600 0.28570200 0.50813700 1.0
O O62 1 0.71704000 0.28471600 0.61295400 1.0
O O63 1 0.76138300 0.74631900 0.12689600 1.0
O O64 1 0.77726000 0.77859400 0.86616300 1.0
O O65 1 0.77174700 0.74295000 0.01085800 1.0
O O66 1 0.78876700 0.77580300 0.25856300 1.0
O O67 1 0.75562900 0.75086000 0.36438700 1.0
O O68 1 0.78186700 0.78456600 0.61285900 1.0
O O69 1 0.77850100 0.78394500 0.76230300 1.0
O O70 1 0.77243800 0.78218400 0.50875400 1.0
O O71 1 0.96419600 0.44109800 0.18975100 1.0
O O72 1 0.92151800 0.51572600 0.68770600 1.0
O O73 1 0.92681000 0.51352100 0.93714900 1.0
O O74 1 0.92319700 0.52237900 0.43763300 1.0
