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Ca6MnN5

弹性数据 ELA

MP-ID: mp-17577 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Ca6MnN5
MP-ID
mp-17577
元素数
3
位点数
24
密度
2.9596
g/cm³
体积
410.07
ų
晶胞参数 a
6.2058
Å
晶胞参数 b
6.2058
Å
晶胞参数 c
12.2952
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
布拉维格子
Hexagonal P
稳定性
是
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
14.41 6.1476 44.6 (0,0,0,2)
21.97 4.0462 84.7 (1,-1,0,2)
21.97 4.0462 84.8 (1,0,-1,2)
21.97 4.0462 84.8 (0,1,-1,2)
28.77 3.1029 6.9 (2,-1,-1,0)
28.77 3.1029 6.9 (1,-2,1,0)
28.77 3.1029 6.9 (1,1,-2,0)
29.05 3.0738 45.7 (0,0,0,4)
29.69 3.0086 48.2 (2,-1,-1,1)
29.69 3.0086 48.2 (1,-2,1,1)
29.69 3.0086 24.1 (1,1,-2,-1)
29.69 3.0086 24.1 (1,1,-2,1)
32.32 2.7701 1.5 (2,-1,-1,2)
32.32 2.7701 1.5 (1,-2,1,2)
32.32 2.7701 1.5 (1,1,-2,2)
33.34 2.6872 50.2 (2,-2,0,0)
33.34 2.6872 50.2 (2,0,-2,0)
33.34 2.6872 50.2 (0,2,-2,0)
33.59 2.6682 38.4 (1,-1,0,4)
33.59 2.6682 38.4 (1,0,-1,4)
33.59 2.6682 38.4 (0,1,-1,4)
36.31 2.4739 50.0 (2,-1,-1,-3)
36.31 2.4739 50.0 (2,-1,-1,3)
36.31 2.4739 100.0 (1,-2,1,3)
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能量属性

形成能/原子
-1.00086
eV/atom
能量/原子
-6.24144
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.5893
eV/atom
体积/原子
17.09
ų
c/a 比
1.9812

电子属性

金属性
非金属
带隙
0.739
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
4.0000
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.009750
μB/ų

弹性属性

体积模量 KVRH
78.322
GPa
剪切模量 GVRH
38.848
GPa
杨氏模量 E
100.009
GPa
泊松比 ν
0.287
Pugh 比 K/G
2.016
维氏硬度估算
4.491
GPa
韧性
Brittle
各向异性
0.415
拉梅 λ
52.423
GPa

特征分析

组成概览

元素组成(原子分数)
组成信息
主元 / 基质元素
Ca · 0.500
元素家族
Alkali-AlkEarth
溶质分数
0.500
间隙分数
0.417

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.4150
均匀泊松比 ν
0.2870
Debye 温度
466.9
K
声速
4,040.3
m/s
均匀度
0.2870

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-17577
参考引用

The crystal structure and related material properties of Ca6MnN5 were obtained from the Materials Project database (MP-ID: mp-17577, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Ca6MnN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20582384
_cell_length_b   6.20581301
_cell_length_c   12.29515924
_cell_angle_alpha   90.00000118
_cell_angle_beta   90.00000276
_cell_angle_gamma   120.00011903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6MnN5
_chemical_formula_sum   'Ca12 Mn2 N10'
_cell_volume   410.07415399
_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
  Ca  Ca0  1  0.00000069  0.39464773  0.88111110  1.0
  Ca  Ca1  1  0.60535297  0.60535226  0.88111121  1.0
  Ca  Ca2  1  0.60535443  -0.00000015  0.11889090  1.0
  Ca  Ca3  1  0.39464546  0.00000024  0.61888706  1.0
  Ca  Ca4  1  0.39464559  0.39464608  0.38111070  1.0
  Ca  Ca5  1  0.60535481  -0.00000042  0.38111074  1.0
  Ca  Ca6  1  0.39464600  0.39464652  0.11889091  1.0
  Ca  Ca7  1  -0.00000059  0.60535496  0.11889087  1.0
  Ca  Ca8  1  0.00000071  0.39464720  0.61888728  1.0
  Ca  Ca9  1  0.60535316  0.60535292  0.61888719  1.0
  Ca  Ca10  1  0.39464617  0.00000028  0.88111122  1.0
  Ca  Ca11  1  -0.00000066  0.60535550  0.38111079  1.0
  Mn  Mn12  1  0.00001034  -0.00000142  0.74999825  1.0
  Mn  Mn13  1  -0.00000721  -0.00000815  0.25000182  1.0
  N  N14  1  0.71401591  0.00000022  0.74999856  1.0
  N  N15  1  0.28597928  0.28597834  0.74999846  1.0
  N  N16  1  0.28598040  -0.00000019  0.25000141  1.0
  N  N17  1  0.66666661  0.33333367  0.49999823  1.0
  N  N18  1  0.33333316  0.66666687  0.00000170  1.0
  N  N19  1  0.33333309  0.66666690  0.49999829  1.0
  N  N20  1  0.66666661  0.33333367  0.00000175  1.0
  N  N21  1  0.71402320  0.71402464  0.25000159  1.0
  N  N22  1  0.99999915  0.28598146  0.25000139  1.0
  N  N23  1  0.00000071  0.71402088  0.74999859  1.0
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