Ce6Mn30P19
Alexandria ALEXAlex-ID: agm009595754 · Space group: P-6 (#174)
Basic Information
Formula
Ce6Mn30P19
Alex-ID
agm009595754
Elements
3
Sites
55
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
720.60
ų
Cell a
15.1761
Å
Cell b
15.1761
Å
Cell c
3.6128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce6Mn30P19
Ce
6.00 · 10.9%
Mn
30.00 · 54.5%
P
19.00 · 34.5%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-0.7208
eV/atom
Corrected total energy
-453.1202
eV
Raw total energy
-453.1202
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.8600
Total magnetisation
9.2700
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Ce(MnP)2 Ce2Mn12P7 MnP
Computed at
2024-09-22 08:38:31.834820
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009595754).
Reference
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}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009595754
data_agm009595754
_cell_length_a 15.17607
_cell_length_b 15.17607
_cell_length_c 3.61283
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 720.60385
_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
Ce1 Ce 0.43163 0.36957 0.00000 1.00000
Ce2 Ce 0.93794 0.56837 0.00000 1.00000
Ce3 Ce 0.63043 0.06206 0.00000 1.00000
Ce4 Ce 0.23483 0.96108 0.50000 1.00000
Ce5 Ce 0.72624 0.76517 0.50000 1.00000
Ce6 Ce 0.03892 0.27376 0.50000 1.00000
Mn1 Mn 0.55187 0.61573 0.00000 1.00000
Mn2 Mn 0.06386 0.44813 0.00000 1.00000
Mn3 Mn 0.38427 0.93614 0.00000 1.00000
Mn4 Mn 0.11184 0.72073 0.50000 1.00000
Mn5 Mn 0.60890 0.88816 0.50000 1.00000
Mn6 Mn 0.27927 0.39110 0.50000 1.00000
Mn7 Mn 0.56065 0.24178 0.00000 1.00000
Mn8 Mn 0.68113 0.43935 0.00000 1.00000
Mn9 Mn 0.75822 0.31887 0.00000 1.00000
Mn10 Mn 0.10545 0.08998 0.50000 1.00000
Mn11 Mn 0.98453 0.89455 0.50000 1.00000
Mn12 Mn 0.91002 0.01547 0.50000 1.00000
Mn13 Mn 0.26112 0.13239 0.00000 1.00000
Mn14 Mn 0.87126 0.73888 0.00000 1.00000
Mn15 Mn 0.86761 0.12874 0.00000 1.00000
Mn16 Mn 0.40568 0.19902 0.50000 1.00000
Mn17 Mn 0.79334 0.59432 0.50000 1.00000
Mn18 Mn 0.80098 0.20666 0.50000 1.00000
Mn19 Mn 0.36278 0.53746 0.00000 1.00000
Mn20 Mn 0.17469 0.63722 0.00000 1.00000
Mn21 Mn 0.46254 0.82531 0.00000 1.00000
Mn22 Mn 0.30613 0.77228 0.50000 1.00000
Mn23 Mn 0.46615 0.69387 0.50000 1.00000
Mn24 Mn 0.22772 0.53385 0.50000 1.00000
Mn25 Mn 0.74890 0.93301 0.00000 1.00000
Mn26 Mn 0.18412 0.25110 0.00000 1.00000
Mn27 Mn 0.06699 0.81588 0.00000 1.00000
Mn28 Mn 0.92155 0.40312 0.50000 1.00000
Mn29 Mn 0.48156 0.07845 0.50000 1.00000
Mn30 Mn 0.59688 0.51844 0.50000 1.00000
P1 P 0.70155 0.60403 0.00000 1.00000
P2 P 0.90248 0.29845 0.00000 1.00000
P3 P 0.39597 0.09752 0.00000 1.00000
P4 P 0.96320 0.73019 0.50000 1.00000
P5 P 0.76699 0.03680 0.50000 1.00000
P6 P 0.26981 0.23301 0.50000 1.00000
P7 P 0.09983 0.98443 0.00000 1.00000
P8 P 0.88460 0.90017 0.00000 1.00000
P9 P 0.01557 0.11540 0.00000 1.00000
P10 P 0.56670 0.34851 0.50000 1.00000
P11 P 0.78181 0.43330 0.50000 1.00000
P12 P 0.65149 0.21819 0.50000 1.00000
P13 P 0.58760 0.78443 0.00000 1.00000
P14 P 0.19683 0.41240 0.00000 1.00000
P15 P 0.21557 0.80317 0.00000 1.00000
P16 P 0.07950 0.55386 0.50000 1.00000
P17 P 0.47436 0.92050 0.50000 1.00000
P18 P 0.44614 0.52564 0.50000 1.00000
P19 P 0.33333 0.66667 0.00000 1.00000
