Basic Information
Formula
Ce3MnBi5
MP-ID
mp-639263
Elements
3
Sites
18
Density
10.2357
g/cm³
Volume
493.24
ų
Cell a
9.4088
Å
Cell b
9.4088
Å
Cell c
6.4337
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.86 | 4.7044 | 1.7 | (2,-1,-1,0) |
| 21.81 | 4.0741 | 7.0 | (2,0,-2,0) |
| 23.43 | 3.7975 | 1.6 | (2,-1,-1,1) |
| 27.73 | 3.2169 | 11.9 | (0,0,0,2) |
| 28.99 | 3.0798 | 27.1 | (3,-1,-2,0) |
| 29.86 | 2.9921 | 16.5 | (1,0,-1,2) |
| 32.22 | 2.7779 | 100.0 | (3,-1,-2,1) |
| 32.98 | 2.7161 | 42.9 | (3,0,-3,0) |
| 32.98 | 2.7161 | 21.5 | (3,-3,0,0) |
| 33.75 | 2.6554 | 98.0 | (2,-1,-1,2) |
| 35.56 | 2.5247 | 1.3 | (2,0,-2,2) |
| 38.26 | 2.3522 | 1.0 | (4,-2,-2,0) |
| 39.89 | 2.2599 | 1.0 | (4,-1,-3,0) |
| 40.85 | 2.2092 | 2.3 | (2,2,-4,1) |
| 40.85 | 2.2092 | 4.7 | (4,-2,-2,1) |
| 42.39 | 2.1322 | 5.9 | (4,-1,-3,1) |
| 44.47 | 2.0371 | 3.5 | (4,0,-4,0) |
| 47.91 | 1.8988 | 31.6 | (4,-2,-2,2) |
| 49.28 | 1.8492 | 3.6 | (4,-1,-3,2) |
| 50.87 | 1.7951 | 17.2 | (5,-2,-3,1) |
| 51.39 | 1.7781 | 14.2 | (5,-1,-4,0) |
| 51.96 | 1.7599 | 26.7 | (3,-1,-2,3) |
| 53.22 | 1.7210 | 15.4 | (4,0,-4,2) |
| 53.46 | 1.7139 | 2.0 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
-0.72136
eV/atom
Energy/atom
-45.13431
eV/atom
Energy above Hull
0.0560
eV/atom
Uncorrected Energy
-5.6574
eV/atom
Volume/atom
27.40
ų
c/a Ratio
0.6838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.2486
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.024830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.556
Element Family
PostTransition-Noble
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.2958
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.650%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4129
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.786
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639263
Reference Citation
The crystal structure and related material properties of Ce3MnBi5 were obtained from the Materials Project database (MP-ID: mp-639263, 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_Ce3MnBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40881182
_cell_length_b 9.40881182
_cell_length_c 6.43370100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3MnBi5
_chemical_formula_sum 'Ce6 Mn2 Bi10'
_cell_volume 493.24316494
_cell_formula_units_Z 2
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 0.61852900 0.00000000 0.25000000 1.0
Ce Ce1 1 0.38147100 0.00000000 0.75000000 1.0
Ce Ce2 1 0.38147100 0.38147100 0.25000000 1.0
Ce Ce3 1 0.00000000 0.61852900 0.25000000 1.0
Ce Ce4 1 0.00000000 0.38147100 0.75000000 1.0
Ce Ce5 1 0.61852900 0.61852900 0.75000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi8 1 0.24587500 0.24587500 0.75000000 1.0
Bi Bi9 1 0.75412500 0.75412500 0.25000000 1.0
Bi Bi10 1 0.33333300 0.66666700 0.50000000 1.0
Bi Bi11 1 0.00000000 0.24587500 0.25000000 1.0
Bi Bi12 1 0.24587500 0.00000000 0.25000000 1.0
Bi Bi13 1 0.75412500 0.00000000 0.75000000 1.0
Bi Bi14 1 0.66666700 0.33333300 0.00000000 1.0
Bi Bi15 1 0.00000000 0.75412500 0.75000000 1.0
Bi Bi16 1 0.33333300 0.66666700 0.00000000 1.0
Bi Bi17 1 0.66666700 0.33333300 0.50000000 1.0
