Ce5Mg41
Traditional Materials TRAMP-ID: mp-680586 · Space group: I4/m (#87)
Basic Information
Formula
Ce5Mg41
MP-ID
mp-680586
Elements
2
Sites
46
Density
2.4565
g/cm³
Volume
1,147.21
ų
Cell a
10.4291
Å
Cell b
11.7129
Å
Cell c
11.7129
Å
α Angle
78.57
°
β Angle
63.56
°
γ Angle
63.56
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.43 | 10.4881 | 3.8 | (0,1,0) |
| 10.37 | 8.5313 | 5.9 | (1,1,0) |
| 15.83 | 5.5971 | 100.0 | (1,1,-1) |
| 16.91 | 5.2441 | 6.4 | (0,2,0) |
| 17.00 | 5.2146 | 27.8 | (2,1,1) |
| 18.92 | 4.6904 | 39.4 | (0,2,1) |
| 19.01 | 4.6693 | 1.5 | (2,1,0) |
| 23.24 | 3.8268 | 14.8 | (1,1,-2) |
| 24.00 | 3.7081 | 7.9 | (0,2,2) |
| 24.07 | 3.6976 | 4.1 | (2,1,-1) |
| 25.48 | 3.4960 | 2.1 | (0,3,0) |
| 25.54 | 3.4873 | 46.5 | (2,2,-1) |
| 26.20 | 3.4008 | 18.2 | (1,3,2) |
| 26.88 | 3.3166 | 12.3 | (0,3,1) |
| 29.00 | 3.0791 | 63.7 | (3,2,0) |
| 29.56 | 3.0220 | 25.2 | (2,3,-1) |
| 30.74 | 2.9089 | 3.8 | (0,3,2) |
| 30.79 | 2.9038 | 4.0 | (2,1,-2) |
| 31.35 | 2.8533 | 64.2 | (1,1,-3) |
| 31.98 | 2.7985 | 75.3 | (2,2,-2) |
| 33.66 | 2.6630 | 18.5 | (1,4,2) |
| 33.76 | 2.6553 | 21.4 | (3,2,-1) |
| 34.40 | 2.6073 | 25.9 | (4,2,2) |
| 35.28 | 2.5437 | 62.1 | (0,4,1) |
Energy Properties
Formation Energy/atom
-0.02791
eV/atom
Energy/atom
-7.09627
eV/atom
Energy above Hull
0.0110
eV/atom
Uncorrected Energy
-2.0725
eV/atom
Volume/atom
24.94
ų
c/a Ratio
1.1231
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5194
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.891
Element Family
N/A
Solute Fraction
0.109
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.894
Family
Mg-based Alloy
Matrix Element
Mg · 0.891
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-680586
Reference Citation
The crystal structure and related material properties of Ce5Mg41 were obtained from the Materials Project database (MP-ID: mp-680586, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ce5Mg41
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42913324
_cell_length_b 11.71290588
_cell_length_c 11.71290557
_cell_angle_alpha 78.56818704
_cell_angle_beta 63.56396783
_cell_angle_gamma 63.56396881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Mg41
_chemical_formula_sum 'Ce5 Mg41'
_cell_volume 1147.20940440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.42857580 0.80846759 0.33438080 1.0
Ce Ce1 1 0.57142420 0.19153241 0.66561920 1.0
Ce Ce2 1 0.76295661 0.66561920 0.80846759 1.0
Ce Ce3 1 0.23704339 0.33438080 0.19153241 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.87808952 0.34347077 0.90035019 1.0
Mg Mg6 1 0.37443435 0.29125286 0.44378896 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.44612769 0.94057687 0.78739481 1.0
Mg Mg9 1 0.62556565 0.70874714 0.55621104 1.0
Mg Mg10 1 0.18177669 0.44378896 0.70874714 1.0
Mg Mg11 1 0.17409937 0.05942313 0.21260519 1.0
Mg Mg12 1 0.66568721 0.44378896 0.70874714 1.0
Mg Mg13 1 0.08036801 0.71198245 0.83379434 1.0
Mg Mg14 1 0.08583764 0.83379434 0.28801755 1.0
Mg Mg15 1 0.91416236 0.16620566 0.71198245 1.0
Mg Mg16 1 0.21696784 0.12383902 0.44222530 1.0
Mg Mg17 1 0.00964039 0.39368178 0.58703743 1.0
Mg Mg18 1 0.22156029 0.90035019 0.65652923 1.0
Mg Mg19 1 0.78303216 0.87616098 0.55777470 1.0
Mg Mg20 1 0.59667782 0.41296257 0.39368178 1.0
Mg Mg21 1 0.40332218 0.58703743 0.60631822 1.0
Mg Mg22 1 0.20764953 0.16620566 0.71198245 1.0
Mg Mg23 1 0.62614481 0.28801755 0.16620566 1.0
Mg Mg24 1 0.76647750 0.78739481 0.05942313 1.0
Mg Mg25 1 0.10947618 0.70874714 0.55621104 1.0
Mg Mg26 1 0.37385519 0.71198245 0.83379434 1.0
Mg Mg27 1 0.79235047 0.83379434 0.28801755 1.0
Mg Mg28 1 0.77843971 0.09964981 0.34347077 1.0
Mg Mg29 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg30 1 0.82590063 0.94057687 0.78739481 1.0
Mg Mg31 1 0.91963199 0.28801755 0.16620566 1.0
Mg Mg32 1 0.99035961 0.60631822 0.41296257 1.0
Mg Mg33 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg34 1 0.34080686 0.44222530 0.87616098 1.0
Mg Mg35 1 0.61329544 0.21260519 0.94057687 1.0
Mg Mg36 1 0.81822331 0.55621104 0.29125286 1.0
Mg Mg37 1 0.89052382 0.29125286 0.44378896 1.0
Mg Mg38 1 0.12191048 0.65652923 0.09964981 1.0
Mg Mg39 1 0.23352250 0.21260519 0.94057687 1.0
Mg Mg40 1 0.33431279 0.55621104 0.29125286 1.0
Mg Mg41 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg42 1 0.38670456 0.78739481 0.05942313 1.0
Mg Mg43 1 0.55387231 0.05942313 0.21260519 1.0
Mg Mg44 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg45 1 0.65919314 0.55777470 0.12383902 1.0
