Basic Information
Formula
Ce3LuSe6
MP-ID
mp-645694
Elements
3
Sites
40
Density
6.7859
g/cm³
Volume
1,046.43
ų
Cell a
4.1009
Å
Cell b
14.5215
Å
Cell c
17.5719
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
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 |
|---|---|---|---|
| 10.07 | 8.7860 | 3.6 | (0,0,2) |
| 12.19 | 7.2608 | 7.5 | (0,2,0) |
| 15.83 | 5.5969 | 6.0 | (0,2,2) |
| 19.02 | 4.6667 | 5.3 | (0,3,1) |
| 19.47 | 4.5588 | 5.2 | (0,2,3) |
| 20.21 | 4.3930 | 1.5 | (0,0,4) |
| 20.95 | 4.2397 | 7.9 | (0,3,2) |
| 21.13 | 4.2048 | 9.3 | (0,1,4) |
| 22.26 | 3.9936 | 11.3 | (1,0,1) |
| 23.10 | 3.8506 | 2.4 | (1,1,1) |
| 23.67 | 3.7586 | 57.1 | (0,2,4) |
| 23.85 | 3.7313 | 6.0 | (0,3,3) |
| 24.52 | 3.6304 | 11.9 | (0,4,0) |
| 24.73 | 3.6000 | 48.7 | (1,1,2) |
| 25.05 | 3.5553 | 10.1 | (0,4,1) |
| 25.45 | 3.4992 | 7.5 | (1,2,1) |
| 26.53 | 3.3594 | 20.3 | (1,0,3) |
| 26.57 | 3.3552 | 24.4 | (0,4,2) |
| 27.42 | 3.2530 | 2.7 | (0,3,4) |
| 28.53 | 3.1290 | 2.4 | (1,3,0) |
| 28.99 | 3.0805 | 7.6 | (1,3,1) |
| 29.29 | 3.0489 | 22.0 | (1,2,3) |
| 30.32 | 2.9476 | 32.0 | (1,3,2) |
| 30.45 | 2.9358 | 50.4 | (1,1,4) |
Energy Properties
Formation Energy/atom
-2.11539
eV/atom
Energy/atom
-6.44620
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.1630
eV/atom
Volume/atom
26.16
ų
c/a Ratio
4.2849
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.5564
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.011040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.572
Family
Se-rich Multi-Component
Matrix Element
Se · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645694
Reference Citation
The crystal structure and related material properties of Ce3LuSe6 were obtained from the Materials Project database (MP-ID: mp-645694, 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_Ce3LuSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10090700
_cell_length_b 14.52152800
_cell_length_c 17.57191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3LuSe6
_chemical_formula_sum 'Ce12 Lu4 Se24'
_cell_volume 1046.43247070
_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 0.00000000 0.74908600 0.60036700 1.0
Ce Ce1 1 0.50000000 0.24908600 0.89963300 1.0
Ce Ce2 1 0.50000000 0.68113800 0.84897400 1.0
Ce Ce3 1 0.00000000 0.18113800 0.65102600 1.0
Ce Ce4 1 0.00000000 0.04822000 0.21912800 1.0
Ce Ce5 1 0.50000000 0.54822000 0.28087200 1.0
Ce Ce6 1 0.00000000 0.25091400 0.39963300 1.0
Ce Ce7 1 0.50000000 0.75091400 0.10036700 1.0
Ce Ce8 1 0.00000000 0.95178000 0.78087200 1.0
Ce Ce9 1 0.50000000 0.31886200 0.15102600 1.0
Ce Ce10 1 0.50000000 0.45178000 0.71912800 1.0
Ce Ce11 1 0.00000000 0.81886200 0.34897400 1.0
Lu Lu12 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu15 1 0.00000000 0.50000000 0.50000000 1.0
Se Se16 1 0.50000000 0.59215300 0.57942000 1.0
Se Se17 1 0.00000000 0.02287200 0.39356100 1.0
Se Se18 1 0.50000000 0.81070200 0.47632900 1.0
Se Se19 1 0.50000000 0.52287200 0.10643900 1.0
Se Se20 1 0.50000000 0.87475600 0.88795600 1.0
Se Se21 1 0.50000000 0.89540200 0.24617300 1.0
Se Se22 1 0.00000000 0.68929800 0.97632900 1.0
Se Se23 1 0.00000000 0.39540200 0.25382700 1.0
Se Se24 1 0.50000000 0.12524400 0.11204400 1.0
Se Se25 1 0.00000000 0.68613900 0.21031200 1.0
Se Se26 1 0.50000000 0.10459800 0.75382700 1.0
Se Se27 1 0.50000000 0.40784700 0.42058000 1.0
Se Se28 1 0.00000000 0.31070200 0.02367100 1.0
Se Se29 1 0.00000000 0.62524400 0.38795600 1.0
Se Se30 1 0.50000000 0.18929800 0.52367100 1.0
Se Se31 1 0.00000000 0.09215300 0.92058000 1.0
Se Se32 1 0.50000000 0.18613900 0.28968800 1.0
Se Se33 1 0.50000000 0.47712800 0.89356100 1.0
Se Se34 1 0.00000000 0.60459800 0.74617300 1.0
Se Se35 1 0.50000000 0.81386100 0.71031200 1.0
Se Se36 1 0.00000000 0.97712800 0.60643900 1.0
Se Se37 1 0.00000000 0.31386100 0.78968800 1.0
Se Se38 1 0.00000000 0.37475600 0.61204400 1.0
Se Se39 1 0.00000000 0.90784700 0.07942000 1.0
