PrEr3(Fe14B)2
Alexandria ALEXAlex-ID: agm020354792 · 空间群: Cmmm (#65)
基础信息
化学式
PrEr3(Fe14B)2
Alex-ID
agm020354792
元素数
4
位点数
68
空间群
Cmmm (#65)
晶系
orthorhombic
体积
904.73
ų
晶胞参数 a
8.7120
Å
晶胞参数 b
8.7120
Å
晶胞参数 c
11.9202
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.84
°
组成
元素组成（原子分数）
组成信息
化学式
PrEr3(Fe14B)2
Pr
2.00 · 2.9%
Er
6.00 · 8.8%
Fe
56.00 · 82.4%
B
4.00 · 5.9%
能量与稳定性
凸包上方能量
0.0077
eV/atom
形成能
-0.0962
eV/atom
校正后总能量
-544.1080
eV
原始总能量
-544.1080
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
46.7024
总磁矩
124.2572
μB
其他信息
原型 ID
AB2C3D28_0_spg65
分解产物
Er2Fe14B ErFe4B Pr Fe
计算时间
2024-11-09 14:27:50.837531
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: agm020354792).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm020354792
data_agm020354792
_cell_length_a 8.71201
_cell_length_b 8.71201
_cell_length_c 11.92016
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.83544
_cell_volume 904.72543
_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
Pr1 Pr 0.23531 0.76469 0.50000 1.00000
Pr2 Pr 0.76469 0.23531 0.50000 1.00000
Er1 Er 0.26696 0.26696 0.00000 1.00000
Er2 Er 0.73304 0.73304 0.00000 1.00000
Er3 Er 0.64590 0.64590 0.50000 1.00000
Er4 Er 0.35410 0.35410 0.50000 1.00000
Er5 Er 0.85655 0.14345 0.00000 1.00000
Er6 Er 0.14345 0.85655 0.00000 1.00000
Fe1 Fe 0.18223 0.81777 0.25089 1.00000
Fe2 Fe 0.81777 0.18223 0.25089 1.00000
Fe3 Fe 0.31743 0.31743 0.75555 1.00000
Fe4 Fe 0.68257 0.68257 0.75555 1.00000
Fe5 Fe 0.81777 0.18223 0.74911 1.00000
Fe6 Fe 0.18223 0.81777 0.74911 1.00000
Fe7 Fe 0.68257 0.68257 0.24445 1.00000
Fe8 Fe 0.31743 0.31743 0.24445 1.00000
Fe9 Fe 0.40340 0.59660 0.29818 1.00000
Fe10 Fe 0.59660 0.40340 0.29818 1.00000
Fe11 Fe 0.09684 0.09684 0.80175 1.00000
Fe12 Fe 0.90316 0.90316 0.80175 1.00000
Fe13 Fe 0.59660 0.40340 0.70182 1.00000
Fe14 Fe 0.40340 0.59660 0.70182 1.00000
Fe15 Fe 0.90316 0.90316 0.19825 1.00000
Fe16 Fe 0.09684 0.09684 0.19825 1.00000
Fe17 Fe 0.14058 0.53594 0.32293 1.00000
Fe18 Fe 0.85942 0.46406 0.32293 1.00000
Fe19 Fe 0.35812 0.03745 0.82733 1.00000
Fe20 Fe 0.64188 0.96255 0.82733 1.00000
Fe21 Fe 0.85942 0.46406 0.67707 1.00000
Fe22 Fe 0.14058 0.53594 0.67707 1.00000
Fe23 Fe 0.64188 0.96255 0.17267 1.00000
Fe24 Fe 0.35812 0.03745 0.17267 1.00000
Fe25 Fe 0.53594 0.14058 0.32293 1.00000
Fe26 Fe 0.46406 0.85942 0.32293 1.00000
Fe27 Fe 0.03745 0.35812 0.82733 1.00000
Fe28 Fe 0.96255 0.64188 0.82733 1.00000
Fe29 Fe 0.46406 0.85942 0.67707 1.00000
Fe30 Fe 0.53594 0.14058 0.67707 1.00000
Fe31 Fe 0.96255 0.64188 0.17267 1.00000
Fe32 Fe 0.03745 0.35812 0.17267 1.00000
Fe33 Fe 0.50000 0.50000 0.11447 1.00000
Fe34 Fe 0.00000 0.00000 0.61654 1.00000
Fe35 Fe 0.50000 0.50000 0.88553 1.00000
Fe36 Fe 0.00000 0.00000 0.38346 1.00000
Fe37 Fe 0.93180 0.72480 0.37139 1.00000
Fe38 Fe 0.06820 0.27520 0.37139 1.00000
Fe39 Fe 0.56617 0.22456 0.87459 1.00000
Fe40 Fe 0.43383 0.77544 0.87459 1.00000
Fe41 Fe 0.06820 0.27520 0.62861 1.00000
Fe42 Fe 0.93180 0.72480 0.62861 1.00000
Fe43 Fe 0.43383 0.77544 0.12541 1.00000
Fe44 Fe 0.56617 0.22456 0.12541 1.00000
Fe45 Fe 0.72480 0.93180 0.37139 1.00000
Fe46 Fe 0.27520 0.06820 0.37139 1.00000
Fe47 Fe 0.22456 0.56617 0.87459 1.00000
Fe48 Fe 0.77544 0.43383 0.87459 1.00000
Fe49 Fe 0.27520 0.06820 0.62861 1.00000
Fe50 Fe 0.72480 0.93180 0.62861 1.00000
Fe51 Fe 0.77544 0.43383 0.12541 1.00000
Fe52 Fe 0.22456 0.56617 0.12541 1.00000
Fe53 Fe 0.00000 0.50000 0.50000 1.00000
Fe54 Fe 0.50000 0.00000 0.00000 1.00000
Fe55 Fe 0.50000 0.00000 0.50000 1.00000
Fe56 Fe 0.00000 0.50000 0.00000 1.00000
B1 B 0.87508 0.87508 0.50000 1.00000
B2 B 0.12492 0.12492 0.50000 1.00000
B3 B 0.62568 0.37432 0.00000 1.00000
B4 B 0.37432 0.62568 0.00000 1.00000
