Er2Mn14B
Alexandria ALEXAlex-ID: agm018897955 · 空间群: P4_2/mnm (#136)
基础信息
化学式
Er2Mn14B
Alex-ID
agm018897955
元素数
3
位点数
68
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
866.28
ų
晶胞参数 a
8.5900
Å
晶胞参数 b
8.5900
Å
晶胞参数 c
11.7402
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Er2Mn14B
Er
8.00 · 11.8%
Mn
56.00 · 82.4%
B
4.00 · 5.9%
能量与稳定性
凸包上方能量
0.0152
eV/atom
形成能
-0.0627
eV/atom
校正后总能量
-580.9708
eV
原始总能量
-580.9708
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
72.5401
总磁矩
31.5039
μB
其他信息
原型 ID
AB2C14_6_spg136
分解产物
Er2Mn17 Mn2B Er
计算时间
2024-11-09 19:47:38.049290
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018897955).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm018897955
data_agm018897955
_cell_length_a 8.58996
_cell_length_b 8.58996
_cell_length_c 11.74018
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 866.27796
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er1 Er 0.85677 0.14323 0.00000 1.00000
Er2 Er 0.35677 0.35677 0.50000 1.00000
Er3 Er 0.64323 0.64323 0.50000 1.00000
Er4 Er 0.14323 0.85677 0.00000 1.00000
Er5 Er 0.72841 0.72841 0.00000 1.00000
Er6 Er 0.77159 0.22841 0.50000 1.00000
Er7 Er 0.22841 0.77159 0.50000 1.00000
Er8 Er 0.27159 0.27159 0.00000 1.00000
Mn1 Mn 0.56546 0.22042 0.12689 1.00000
Mn2 Mn 0.43454 0.77958 0.12689 1.00000
Mn3 Mn 0.22042 0.56546 0.87311 1.00000
Mn4 Mn 0.72042 0.93454 0.62689 1.00000
Mn5 Mn 0.27958 0.06546 0.62689 1.00000
Mn6 Mn 0.93454 0.72042 0.37311 1.00000
Mn7 Mn 0.06546 0.27958 0.37311 1.00000
Mn8 Mn 0.77958 0.43454 0.87311 1.00000
Mn9 Mn 0.43454 0.77958 0.87311 1.00000
Mn10 Mn 0.56546 0.22042 0.87311 1.00000
Mn11 Mn 0.77958 0.43454 0.12689 1.00000
Mn12 Mn 0.27958 0.06546 0.37311 1.00000
Mn13 Mn 0.72042 0.93454 0.37311 1.00000
Mn14 Mn 0.06546 0.27958 0.62689 1.00000
Mn15 Mn 0.93454 0.72042 0.62689 1.00000
Mn16 Mn 0.22042 0.56546 0.12689 1.00000
Mn17 Mn 0.35540 0.03788 0.17702 1.00000
Mn18 Mn 0.64460 0.96212 0.17702 1.00000
Mn19 Mn 0.03788 0.35540 0.82298 1.00000
Mn20 Mn 0.53788 0.14460 0.67702 1.00000
Mn21 Mn 0.46212 0.85540 0.67702 1.00000
Mn22 Mn 0.14460 0.53788 0.32298 1.00000
Mn23 Mn 0.85540 0.46212 0.32298 1.00000
Mn24 Mn 0.96212 0.64460 0.82298 1.00000
Mn25 Mn 0.64460 0.96212 0.82298 1.00000
Mn26 Mn 0.35540 0.03788 0.82298 1.00000
Mn27 Mn 0.96212 0.64460 0.17702 1.00000
Mn28 Mn 0.46212 0.85540 0.32298 1.00000
Mn29 Mn 0.53788 0.14460 0.32298 1.00000
Mn30 Mn 0.85540 0.46212 0.67702 1.00000
Mn31 Mn 0.14460 0.53788 0.67702 1.00000
Mn32 Mn 0.03788 0.35540 0.17702 1.00000
Mn33 Mn 0.89657 0.89657 0.79508 1.00000
Mn34 Mn 0.10343 0.10343 0.79508 1.00000
Mn35 Mn 0.89657 0.89657 0.20492 1.00000
Mn36 Mn 0.39657 0.60343 0.29508 1.00000
Mn37 Mn 0.60343 0.39657 0.29508 1.00000
Mn38 Mn 0.60343 0.39657 0.70492 1.00000
Mn39 Mn 0.39657 0.60343 0.70492 1.00000
Mn40 Mn 0.10343 0.10343 0.20492 1.00000
Mn41 Mn 0.68029 0.68029 0.75594 1.00000
Mn42 Mn 0.31971 0.31971 0.75594 1.00000
Mn43 Mn 0.68029 0.68029 0.24406 1.00000
Mn44 Mn 0.18029 0.81971 0.25594 1.00000
Mn45 Mn 0.81971 0.18029 0.25594 1.00000
Mn46 Mn 0.81971 0.18029 0.74406 1.00000
Mn47 Mn 0.18029 0.81971 0.74406 1.00000
Mn48 Mn 0.31971 0.31971 0.24406 1.00000
Mn49 Mn 0.00000 0.00000 0.62258 1.00000
Mn50 Mn 0.50000 0.50000 0.12258 1.00000
Mn51 Mn 0.50000 0.50000 0.87742 1.00000
Mn52 Mn 0.00000 0.00000 0.37742 1.00000
Mn53 Mn 0.50000 0.00000 0.00000 1.00000
Mn54 Mn 0.50000 0.00000 0.50000 1.00000
Mn55 Mn 0.00000 0.50000 0.50000 1.00000
Mn56 Mn 0.00000 0.50000 0.00000 1.00000
B1 B 0.62219 0.37781 0.00000 1.00000
B2 B 0.12219 0.12219 0.50000 1.00000
B3 B 0.87781 0.87781 0.50000 1.00000
B4 B 0.37781 0.62219 0.00000 1.00000
