Basic Information
Formula
Ce2In3Ru2
MP-ID
mp-645068
Elements
3
Sites
28
Density
8.7412
g/cm³
Volume
628.28
ų
Cell a
4.7426
Å
Cell b
7.5021
Å
Cell c
17.6584
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.17 | 4.6309 | 3.0 | (0,1,3) |
| 20.11 | 4.4146 | 2.0 | (0,0,4) |
| 21.27 | 4.1780 | 3.3 | (1,0,2) |
| 22.18 | 4.0088 | 1.2 | (1,1,0) |
| 24.39 | 3.6502 | 5.0 | (1,1,2) |
| 26.91 | 3.3133 | 7.3 | (1,1,3) |
| 27.61 | 3.2313 | 1.1 | (1,0,4) |
| 28.21 | 3.1633 | 1.3 | (0,2,3) |
| 30.11 | 2.9678 | 1.5 | (1,1,4) |
| 30.37 | 2.9431 | 11.7 | (0,0,6) |
| 30.81 | 2.9021 | 100.0 | (1,2,1) |
| 31.29 | 2.8585 | 12.5 | (0,2,4) |
| 32.07 | 2.7912 | 87.3 | (1,2,2) |
| 32.69 | 2.7398 | 5.5 | (0,1,6) |
| 33.83 | 2.6500 | 74.3 | (1,1,5) |
| 34.07 | 2.6316 | 17.0 | (1,2,3) |
| 34.89 | 2.5713 | 1.2 | (0,2,5) |
| 35.91 | 2.5007 | 26.4 | (1,0,6) |
| 36.28 | 2.4760 | 1.3 | (0,3,1) |
| 36.71 | 2.4482 | 3.9 | (1,2,4) |
| 37.62 | 2.3911 | 31.3 | (0,1,7) |
| 37.93 | 2.3724 | 1.1 | (1,1,6) |
| 37.94 | 2.3713 | 82.7 | (2,0,0) |
| 38.90 | 2.3154 | 4.7 | (0,2,6) |
Energy Properties
Formation Energy/atom
-0.43122
eV/atom
Energy/atom
-5.95982
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.3282
eV/atom
Volume/atom
22.44
ų
c/a Ratio
3.7233
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2993
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
In-rich Multi-Component
Matrix Element
In · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645068
Reference Citation
The crystal structure and related material properties of Ce2In3Ru2 were obtained from the Materials Project database (MP-ID: mp-645068, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ce2In3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74263769
_cell_length_b 7.50209045
_cell_length_c 17.65835425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2In3Ru2
_chemical_formula_sum 'Ce8 In12 Ru8'
_cell_volume 628.27889236
_cell_formula_units_Z 4
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 0.75000000 0.06205934 0.14846561 1.0
Ce Ce1 1 0.25000000 0.56205934 0.35153439 1.0
Ce Ce2 1 0.25000000 0.44278440 0.92506050 1.0
Ce Ce3 1 0.75000000 0.94278440 0.57493950 1.0
Ce Ce4 1 0.25000000 0.93794066 0.85153439 1.0
Ce Ce5 1 0.75000000 0.43794066 0.64846561 1.0
Ce Ce6 1 0.25000000 0.05721560 0.42506050 1.0
Ce Ce7 1 0.75000000 0.55721560 0.07493950 1.0
In In8 1 0.25000000 0.77259186 0.19406726 1.0
In In9 1 0.75000000 0.12431828 0.96833043 1.0
In In10 1 0.25000000 0.62431828 0.53166957 1.0
In In11 1 0.25000000 0.35813621 0.18319387 1.0
In In12 1 0.75000000 0.27259186 0.30593274 1.0
In In13 1 0.25000000 0.14186379 0.68319387 1.0
In In14 1 0.75000000 0.37568172 0.46833043 1.0
In In15 1 0.75000000 0.64186379 0.81680613 1.0
In In16 1 0.75000000 0.22740814 0.80593274 1.0
In In17 1 0.75000000 0.85813621 0.31680613 1.0
In In18 1 0.25000000 0.87568172 0.03166957 1.0
In In19 1 0.25000000 0.72740814 0.69406726 1.0
Ru Ru20 1 0.25000000 0.23992673 0.52790085 1.0
Ru Ru21 1 0.25000000 0.43326264 0.79368250 1.0
Ru Ru22 1 0.25000000 0.26007327 0.02790085 1.0
Ru Ru23 1 0.25000000 0.06673736 0.29368250 1.0
Ru Ru24 1 0.75000000 0.73992673 0.97209915 1.0
Ru Ru25 1 0.75000000 0.93326264 0.70631750 1.0
Ru Ru26 1 0.75000000 0.56673736 0.20631750 1.0
Ru Ru27 1 0.75000000 0.76007327 0.47209915 1.0
