Al29Fe4
Alexandria ALEXAlex-ID: agm007904580 · 空间群: P1 (#1)
基础信息
化学式
Al29Fe4
Alex-ID
agm007904580
元素数
2
位点数
66
空间群
P1 (#1)
晶系
triclinic
体积
1,060.10
ų
晶胞参数 a
6.3344
Å
晶胞参数 b
6.3886
Å
晶胞参数 c
26.2218
Å
α 角
90.51
°
β 角
92.45
°
γ 角
89.63
°
组成
元素组成（原子分数）
组成信息
化学式
Al29Fe4
Al
58.00 · 87.9%
Fe
8.00 · 12.1%
能量与稳定性
凸包上方能量
0.0390
eV/atom
形成能
-0.1301
eV/atom
校正后总能量
-293.5323
eV
原始总能量
-293.5323
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0478
eV
费米能级态密度
20.2503
总磁矩
0.0000
μB
其他信息
原型 ID
A4B29_1_spg1
分解产物
Al13Fe4 Al
计算时间
2025-03-10 01:40:34
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: agm007904580).
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 agm007904580
data_agm007904580
_cell_length_a 6.33437
_cell_length_b 6.38855
_cell_length_c 26.22184
_cell_angle_alpha 90.50739
_cell_angle_beta 92.44835
_cell_angle_gamma 89.62959
_cell_volume 1060.10162
_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
Al1 Al 0.91831 0.71971 0.75121 1.00000
Al2 Al 0.91789 0.76782 0.42593 1.00000
Al3 Al 0.95750 0.78785 0.09485 1.00000
Al4 Al 0.94334 0.31241 0.72748 1.00000
Al5 Al 0.10017 0.29952 0.40472 1.00000
Al6 Al 0.14924 0.31352 0.07465 1.00000
Al7 Al 0.14144 0.23833 0.91694 1.00000
Al8 Al 0.05784 0.20039 0.57845 1.00000
Al9 Al 0.09639 0.21248 0.24504 1.00000
Al10 Al 0.97493 0.72242 0.92363 1.00000
Al11 Al 0.87090 0.70361 0.58201 1.00000
Al12 Al 0.92235 0.70819 0.25410 1.00000
Al13 Al 0.54052 0.42770 0.72570 1.00000
Al14 Al 0.57363 0.52256 0.40223 1.00000
Al15 Al 0.61476 0.53995 0.07434 1.00000
Al16 Al 0.22828 0.10256 0.77451 1.00000
Al17 Al 0.34828 0.94813 0.42039 1.00000
Al18 Al 0.39782 0.96527 0.09220 1.00000
Al19 Al 0.45547 0.54748 0.92501 1.00000
Al20 Al 0.35979 0.52192 0.57681 1.00000
Al21 Al 0.40328 0.53111 0.25308 1.00000
Al22 Al 0.64267 0.06108 0.91639 1.00000
Al23 Al 0.52609 0.04488 0.57691 1.00000
Al24 Al 0.57578 0.05546 0.24548 1.00000
Al25 Al 0.49088 0.33301 0.83347 1.00000
Al26 Al 0.40716 0.28940 0.48866 1.00000
Al27 Al 0.43712 0.31221 0.16167 1.00000
Al28 Al 0.54214 0.77627 0.65912 1.00000
Al29 Al 0.59525 0.80869 0.32697 1.00000
Al30 Al 0.64336 0.82414 0.99884 1.00000
Al31 Al 0.69685 0.71404 0.84041 1.00000
Al32 Al 0.59394 0.67517 0.49730 1.00000
Al33 Al 0.62690 0.69194 0.17052 1.00000
Al34 Al 0.41330 0.21361 0.99901 1.00000
Al35 Al 0.30708 0.15928 0.66714 1.00000
Al36 Al 0.36374 0.19459 0.32927 1.00000
Al37 Al 0.87415 0.09486 0.83359 1.00000
Al38 Al 0.78656 0.06246 0.49869 1.00000
Al39 Al 0.81898 0.08180 0.16676 1.00000
Al40 Al 0.15986 0.57707 0.66815 1.00000
Al41 Al 0.20646 0.62099 0.34640 1.00000
Al42 Al 0.24924 0.63972 0.01683 1.00000
Al43 Al 0.28452 0.88992 0.86093 1.00000
Al44 Al 0.19213 0.86466 0.51555 1.00000
Al45 Al 0.22992 0.87348 0.18563 1.00000
Al46 Al 0.82587 0.40614 0.98413 1.00000
Al47 Al 0.72298 0.36181 0.63900 1.00000
Al48 Al 0.77960 0.38639 0.31468 1.00000
Al49 Al 0.07262 0.47700 0.83139 1.00000
Al50 Al 0.99271 0.45580 0.49786 1.00000
Al51 Al 0.02064 0.47535 0.16589 1.00000
Al52 Al 0.02781 0.00816 0.00033 1.00000
Al53 Al 0.92425 0.95744 0.66454 1.00000
Al54 Al 0.98013 0.98964 0.33024 1.00000
Al55 Al 0.62521 0.02022 0.74648 1.00000
Al56 Al 0.71044 0.12790 0.39778 1.00000
Al57 Al 0.75590 0.14978 0.06668 1.00000
Al58 Al 0.33859 0.70325 0.77239 1.00000
Fe1 Fe 0.25334 0.60700 0.44521 1.00000
Fe2 Fe 0.29010 0.62431 0.11478 1.00000
Fe3 Fe 0.31256 0.89895 0.94952 1.00000
Fe4 Fe 0.21642 0.86466 0.61059 1.00000
Fe5 Fe 0.26175 0.88003 0.27857 1.00000
Fe6 Fe 0.79518 0.39834 0.88981 1.00000
Fe7 Fe 0.70890 0.37051 0.55077 1.00000
Fe8 Fe 0.74878 0.38566 0.22241 1.00000
