La2Mn14C
Alexandria ALEXAlex-ID: agm018894401 · 空间群: P4_2/mnm (#136)
基础信息
化学式
La2Mn14C
Alex-ID
agm018894401
元素数
3
位点数
68
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
924.81
ų
晶胞参数 a
8.7428
Å
晶胞参数 b
8.7428
Å
晶胞参数 c
12.0990
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
La2Mn14C
La
8.00 · 11.8%
Mn
56.00 · 82.4%
C
4.00 · 5.9%
能量与稳定性
凸包上方能量
0.0877
eV/atom
形成能
0.0587
eV/atom
校正后总能量
-585.8202
eV
原始总能量
-585.8202
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
80.6707
总磁矩
44.0266
μB
其他信息
原型 ID
AB2C14_0_spg136
分解产物
La11(MnC6)3 La Mn
计算时间
2024-11-23 18:30:33.092185
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: agm018894401).
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 agm018894401
data_agm018894401
_cell_length_a 8.74282
_cell_length_b 8.74282
_cell_length_c 12.09896
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 924.80731
_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
La1 La 0.63718 0.63718 0.50000 1.00000
La2 La 0.75802 0.24198 0.50000 1.00000
La3 La 0.86282 0.13718 0.00000 1.00000
La4 La 0.25802 0.25802 0.00000 1.00000
La5 La 0.36282 0.36282 0.50000 1.00000
La6 La 0.13718 0.86282 0.00000 1.00000
La7 La 0.24198 0.75802 0.50000 1.00000
La8 La 0.74198 0.74198 0.00000 1.00000
Mn1 Mn 0.68075 0.68075 0.75677 1.00000
Mn2 Mn 0.71896 0.93356 0.61691 1.00000
Mn3 Mn 0.64290 0.96592 0.81480 1.00000
Mn4 Mn 0.78104 0.43356 0.11691 1.00000
Mn5 Mn 0.85710 0.46592 0.68520 1.00000
Mn6 Mn 0.50000 0.00000 0.00000 1.00000
Mn7 Mn 0.89718 0.89718 0.78364 1.00000
Mn8 Mn 0.43356 0.78104 0.88309 1.00000
Mn9 Mn 0.60282 0.39718 0.28364 1.00000
Mn10 Mn 0.50000 0.50000 0.89177 1.00000
Mn11 Mn 0.46592 0.85710 0.68520 1.00000
Mn12 Mn 0.93356 0.71896 0.38309 1.00000
Mn13 Mn 0.39718 0.60282 0.71636 1.00000
Mn14 Mn 0.81925 0.18075 0.25677 1.00000
Mn15 Mn 0.53408 0.14290 0.31480 1.00000
Mn16 Mn 0.89718 0.89718 0.21636 1.00000
Mn17 Mn 0.35710 0.03408 0.81480 1.00000
Mn18 Mn 0.85710 0.46592 0.31480 1.00000
Mn19 Mn 0.03408 0.35710 0.81480 1.00000
Mn20 Mn 0.93356 0.71896 0.61691 1.00000
Mn21 Mn 0.43356 0.78104 0.11691 1.00000
Mn22 Mn 0.31925 0.31925 0.24323 1.00000
Mn23 Mn 0.31925 0.31925 0.75677 1.00000
Mn24 Mn 0.96592 0.64290 0.18520 1.00000
Mn25 Mn 0.96592 0.64290 0.81480 1.00000
Mn26 Mn 0.81925 0.18075 0.74323 1.00000
Mn27 Mn 0.53408 0.14290 0.68520 1.00000
Mn28 Mn 0.28104 0.06644 0.38309 1.00000
Mn29 Mn 0.06644 0.28104 0.61691 1.00000
Mn30 Mn 0.21896 0.56644 0.11691 1.00000
Mn31 Mn 0.14290 0.53408 0.68520 1.00000
Mn32 Mn 0.56644 0.21896 0.11691 1.00000
Mn33 Mn 0.28104 0.06644 0.61691 1.00000
Mn34 Mn 0.18075 0.81925 0.25677 1.00000
Mn35 Mn 0.39718 0.60282 0.28364 1.00000
Mn36 Mn 0.68075 0.68075 0.24323 1.00000
Mn37 Mn 0.71896 0.93356 0.38309 1.00000
Mn38 Mn 0.00000 0.00000 0.39177 1.00000
Mn39 Mn 0.06644 0.28104 0.38309 1.00000
Mn40 Mn 0.50000 0.50000 0.10823 1.00000
Mn41 Mn 0.03408 0.35710 0.18520 1.00000
Mn42 Mn 0.60282 0.39718 0.71636 1.00000
Mn43 Mn 0.35710 0.03408 0.18520 1.00000
Mn44 Mn 0.10282 0.10282 0.21636 1.00000
Mn45 Mn 0.18075 0.81925 0.74323 1.00000
Mn46 Mn 0.46592 0.85710 0.31480 1.00000
Mn47 Mn 0.64290 0.96592 0.18520 1.00000
Mn48 Mn 0.00000 0.00000 0.60823 1.00000
Mn49 Mn 0.10282 0.10282 0.78364 1.00000
Mn50 Mn 0.21896 0.56644 0.88309 1.00000
Mn51 Mn 0.78104 0.43356 0.88309 1.00000
Mn52 Mn 0.56644 0.21896 0.88309 1.00000
Mn53 Mn 0.00000 0.50000 0.00000 1.00000
Mn54 Mn 0.14290 0.53408 0.31480 1.00000
Mn55 Mn 0.50000 0.00000 0.50000 1.00000
Mn56 Mn 0.00000 0.50000 0.50000 1.00000
C1 C 0.87590 0.87590 0.50000 1.00000
C2 C 0.12410 0.12410 0.50000 1.00000
C3 C 0.37590 0.62410 0.00000 1.00000
C4 C 0.62410 0.37590 0.00000 1.00000
