基础信息
化学式
La19Mn19O60
MP-ID
mp-685375
元素数
3
位点数
98
密度
6.3391
g/cm³
体积
1,216.23
ų
晶胞参数 a
11.0514
Å
晶胞参数 b
30.6816
Å
晶胞参数 c
14.5745
Å
α 角
18.37
°
β 角
56.37
°
γ 角
51.92
°
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 |
|---|---|---|---|
| 7.44 | 11.8803 | 2.1 | (0,2,1) |
| 8.49 | 10.4173 | 1.8 | (1,2,1) |
| 9.75 | 9.0694 | 2.5 | (0,1,0) |
| 10.25 | 8.6288 | 2.6 | (1,0,0) |
| 11.00 | 8.0417 | 1.3 | (0,1,1) |
| 11.29 | 7.8379 | 2.2 | (1,3,1) |
| 11.44 | 7.7348 | 1.9 | (1,1,0) |
| 12.25 | 7.2227 | 1.4 | (1,4,2) |
| 13.43 | 6.5907 | 1.2 | (0,3,1) |
| 14.41 | 6.1469 | 1.6 | (1,1,1) |
| 14.91 | 5.9402 | 1.4 | (0,4,2) |
| 15.35 | 5.7724 | 1.2 | (1,5,2) |
| 16.01 | 5.5350 | 2.0 | (1,3,2) |
| 16.09 | 5.5099 | 1.5 | (0,3,2) |
| 16.46 | 5.3868 | 1.4 | (1,-1,0) |
| 16.91 | 5.2417 | 1.2 | (2,3,1) |
| 17.02 | 5.2087 | 1.1 | (2,4,2) |
| 19.38 | 4.5808 | 1.3 | (1,4,1) |
| 20.59 | 4.3144 | 1.2 | (2,0,0) |
| 20.86 | 4.2585 | 1.5 | (1,0,-1) |
| 20.91 | 4.2474 | 1.5 | (2,7,3) |
| 21.38 | 4.1553 | 1.9 | (1,7,3) |
| 21.62 | 4.1098 | 1.1 | (2,3,2) |
| 22.36 | 3.9755 | 2.3 | (0,4,1) |
能量属性
形成能/原子
-2.93575
eV/atom
能量/原子
-8.69841
eV/atom
凸包距离
0.2212
eV/atom
未修正能量
-7.9544
eV/atom
体积/原子
12.41
ų
c/a 比
1.3188
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
70.0000
μB
磁有序
FM
磁性位点数
19
磁化强度/体积
0.057550
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 · 0.612
元素家族
N/A
溶质分数
0.388
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.436
家族
O-rich Multi-Component
基质元素
O · 0.612
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-685375
参考引用
The crystal structure and related material properties of La19Mn19O60 were obtained from the Materials Project database (MP-ID: mp-685375, 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_La19Mn19O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05135905
_cell_length_b 30.68159008
_cell_length_c 14.57445660
_cell_angle_alpha 18.37332385
_cell_angle_beta 56.36524724
_cell_angle_gamma 51.91867875
_symmetry_Int_Tables_number 1
_chemical_formula_structural La19Mn19O60
_chemical_formula_sum 'La19 Mn19 O60'
_cell_volume 1216.23249687
_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 0.33549417 0.04958346 0.75478544 1.0
La La1 1 0.55003852 0.15099056 0.24886047 1.0
La La2 1 0.24649701 0.24298725 0.77202684 1.0
La La3 1 0.44942389 0.34820747 0.25334619 1.0
La La4 1 0.14558148 0.44555976 0.75706315 1.0
La La5 1 0.35041861 0.54932868 0.25255979 1.0
La La6 1 0.86152467 0.04750366 0.75804902 1.0
La La7 1 0.04705779 0.66572481 0.71397885 1.0
La La8 1 0.24277731 0.75991640 0.23701094 1.0
La La9 1 0.75776625 0.23984272 0.76187399 1.0
La La10 1 0.95256804 0.33434597 0.28422788 1.0
La La11 1 0.14009587 0.95541545 0.23262979 1.0
La La12 1 0.66095793 0.44264735 0.76214772 1.0
La La13 1 0.85046194 0.54894433 0.25227594 1.0
La La14 1 0.54939288 0.65147177 0.74776543 1.0
La La15 1 0.75527836 0.75161654 0.24315405 1.0
La La16 1 0.44006072 0.85719537 0.73602636 1.0
La La17 1 0.66099104 0.95256253 0.24117136 1.0
La La18 1 0.95505912 0.85814698 0.73710098 1.0
Mn Mn19 1 0.50043961 -0.00002308 0.99921608 1.0
Mn Mn20 1 0.19919715 0.10059416 0.49496225 1.0
Mn Mn21 1 0.39728562 0.19887193 0.00382205 1.0
Mn Mn22 1 0.10070840 0.30478454 0.49113518 1.0
Mn Mn23 1 0.30113778 0.39988972 -0.00015956 1.0
Mn Mn24 1 0.99992611 0.49737747 0.50553250 1.0
Mn Mn25 1 0.20027360 0.60009999 0.00033923 1.0
Mn Mn26 1 0.70337635 0.09894770 0.50196404 1.0
Mn Mn27 1 0.90140979 0.19944147 0.00269183 1.0
Mn Mn28 1 0.09941449 0.80272153 0.99471800 1.0
Mn Mn29 1 0.59680570 0.30213688 0.49659085 1.0
Mn Mn30 1 0.80185166 0.39787307 0.00256031 1.0
Mn Mn31 1 0.49917038 0.50070367 0.49914722 1.0
Mn Mn32 1 0.69922213 0.60104482 0.99822627 1.0
Mn Mn33 1 0.40350325 0.69692231 0.50476642 1.0
Mn Mn34 1 0.59970290 0.79983308 0.99966110 1.0
Mn Mn35 1 0.29895472 0.90319251 0.49338353 1.0
Mn Mn36 1 0.89932405 0.69574317 0.50869687 1.0
Mn Mn37 1 0.79887417 0.89979695 0.50286291 1.0
O O38 1 0.08785395 0.01946688 0.30746670 1.0
O O39 1 0.33295133 0.05651611 0.24800407 1.0
O O40 1 0.12497819 0.02370438 0.78172901 1.0
O O41 1 0.29670553 0.18832275 0.18599021 1.0
O O42 1 0.21534781 0.26251413 0.25083428 1.0
O O43 1 0.58036125 0.02656037 0.31217244 1.0
O O44 1 0.08518758 0.15332845 0.72367936 1.0
O O45 1 0.01611024 0.21473401 0.80780960 1.0
O O46 1 0.18101966 0.39419120 0.17663782 1.0
O O47 1 0.10958808 0.46284969 0.25291449 1.0
O O48 1 0.47743200 0.22395342 0.31854071 1.0
O O49 1 0.81277112 0.06070011 0.25356118 1.0
O O50 1 0.31805861 0.17704489 0.68524502 1.0
O O51 1 0.08255177 0.59236381 0.17846786 1.0
O O52 1 0.61628063 0.01359517 0.81181182 1.0
O O53 1 0.76680034 0.18505941 0.19264247 1.0
O O54 1 0.01814100 0.66121923 0.24993238 1.0
O O55 1 0.38098429 0.41761520 0.32887722 1.0
O O56 1 0.70860340 0.26726246 0.24249081 1.0
O O57 1 0.22172862 0.37441956 0.68701336 1.0
O O58 1 0.59104317 0.13392110 0.75541939 1.0
O O59 1 0.51834416 0.21461429 0.81064490 1.0
O O60 1 0.67491084 0.38985679 0.18432803 1.0
O O61 1 0.28081571 0.61972010 0.32063719 1.0
O O62 1 0.60930325 0.46711715 0.24160622 1.0
O O63 1 0.97602161 0.23571671 0.30398105 1.0
O O64 1 0.12088661 0.57521461 0.68706942 1.0
O O65 1 0.49146172 0.33956754 0.74232644 1.0
O O66 1 0.80093069 0.18317285 0.67967550 1.0
O O67 1 0.41931473 0.41079951 0.81540441 1.0
O O68 1 0.57708545 0.59345313 0.17757490 1.0
O O69 1 0.19957003 0.81575344 0.32162299 1.0
O O70 1 0.50822993 0.66270581 0.25202292 1.0
O O71 1 0.87821935 0.42576689 0.31382432 1.0
O O72 1 0.01828670 0.77456765 0.68723410 1.0
O O73 1 0.39559203 0.53039044 0.76177929 1.0
O O74 1 0.71582168 0.37688748 0.68536861 1.0
O O75 1 0.32022999 0.60993423 0.81968233 1.0
O O76 1 0.48427764 0.78774181 0.18399529 1.0
O O77 1 0.41065006 0.86381499 0.24765498 1.0
O O78 1 0.77883792 0.62825888 0.30540611 1.0
O O79 1 0.29051650 0.73110231 0.76272452 1.0
O O80 1 0.61701777 0.57864231 0.68291303 1.0
O O81 1 0.97829389 0.35191415 0.71628767 1.0
O O82 1 0.22071113 0.80988183 0.81681890 1.0
O O83 1 0.38354327 0.98594662 0.18751188 1.0
O O84 1 0.90600157 0.43632199 0.77211928 1.0
O O85 1 0.68153483 0.82206757 0.31666909 1.0
O O86 1 0.19284893 0.92328548 0.78403979 1.0
O O87 1 0.52094987 0.77489302 0.68473985 1.0
O O88 1 0.88839840 0.53896584 0.74583426 1.0
O O89 1 0.81894462 0.60657743 0.82257373 1.0
O O90 1 0.98287855 0.78529742 0.19240779 1.0
O O91 1 0.91388462 0.84729397 0.27617723 1.0
O O92 1 0.42234193 0.97200669 0.69120820 1.0
O O93 1 0.78721081 0.73872601 0.74581734 1.0
O O94 1 0.71995620 0.80973760 0.81642636 1.0
O O95 1 0.87469287 0.97866016 0.21380232 1.0
O O96 1 0.68633704 0.93656219 0.75131822 1.0
O O97 1 0.90862506 0.95577780 0.73136007 1.0
