Basic Information
Formula
Ce(FeB)4
MP-ID
mp-1006322
Elements
3
Sites
18
Density
7.3778
g/cm³
Volume
183.09
ų
Cell a
6.9590
Å
Cell b
6.9590
Å
Cell c
3.7807
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 25.60 | 3.4795 | 27.5 | (2,0,0) |
| 26.84 | 3.3221 | 54.5 | (1,0,1) |
| 29.80 | 2.9980 | 6.8 | (1,1,1) |
| 36.52 | 2.4604 | 16.1 | (2,2,0) |
| 37.43 | 2.4028 | 100.0 | (2,1,1) |
| 41.01 | 2.2006 | 71.9 | (3,1,0) |
| 43.91 | 2.0622 | 14.6 | (2,2,1) |
| 45.90 | 1.9772 | 11.3 | (3,0,1) |
| 47.83 | 1.9019 | 7.9 | (3,1,1) |
| 48.14 | 1.8904 | 7.2 | (0,0,2) |
| 50.00 | 1.8243 | 16.7 | (1,0,2) |
| 51.81 | 1.7646 | 6.0 | (1,1,2) |
| 52.61 | 1.7398 | 1.9 | (4,0,0) |
| 53.29 | 1.7190 | 32.8 | (3,2,1) |
| 55.31 | 1.6611 | 8.1 | (2,0,2) |
| 59.40 | 1.5561 | 7.0 | (4,2,0) |
| 60.03 | 1.5412 | 14.2 | (4,1,1) |
| 61.64 | 1.5047 | 1.6 | (3,3,1) |
| 61.90 | 1.4990 | 6.2 | (2,2,2) |
| 63.48 | 1.4654 | 7.7 | (3,0,2) |
| 65.04 | 1.4340 | 15.4 | (3,1,2) |
| 68.79 | 1.3648 | 13.8 | (5,1,0) |
| 72.35 | 1.3061 | 16.2 | (5,0,1) |
| 73.82 | 1.2837 | 1.0 | (5,1,1) |
Energy Properties
Formation Energy/atom
-0.49238
eV/atom
Energy/atom
-7.88511
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3933
eV/atom
Volume/atom
10.17
ų
c/a Ratio
0.5433
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.4167
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.358%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2746
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.885
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006322
Reference Citation
The crystal structure and related material properties of Ce(FeB)4 were obtained from the Materials Project database (MP-ID: mp-1006322, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ce(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95898879
_cell_length_b 6.95898879
_cell_length_c 3.78073638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(FeB)4
_chemical_formula_sum 'Ce2 Fe8 B8'
_cell_volume 183.09170551
_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 0.25000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe2 1 0.63514609 0.11983333 0.35317762 1.0
Fe Fe3 1 0.86485491 0.38016667 0.35317762 1.0
Fe Fe4 1 0.88016667 0.13514509 0.85317762 1.0
Fe Fe5 1 0.61983333 0.36485491 0.85317762 1.0
Fe Fe6 1 0.36485491 0.88016667 0.64682038 1.0
Fe Fe7 1 0.13514509 0.61983333 0.64682038 1.0
Fe Fe8 1 0.11983333 0.86485491 0.14681938 1.0
Fe Fe9 1 0.38016667 0.63514409 0.14681938 1.0
B B10 1 0.04708417 0.58628765 0.14675128 1.0
B B11 1 0.45291583 0.91371135 0.14675128 1.0
B B12 1 0.41371235 0.54708417 0.64675128 1.0
B B13 1 0.08628765 0.95291583 0.64675128 1.0
B B14 1 0.95291583 0.41371235 0.85324972 1.0
B B15 1 0.54708417 0.08628765 0.85324972 1.0
B B16 1 0.58628765 0.45291583 0.35324872 1.0
B B17 1 0.91371135 0.04708417 0.35324872 1.0
