Basic Information
Formula
Tb3FeB7
MP-ID
mp-972235
Elements
3
Sites
22
Density
8.0149
g/cm³
Volume
252.06
ų
Cell a
8.0720
Å
Cell b
8.0720
Å
Cell c
9.3372
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
155.52
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.22 | 7.8886 | 1.5 | (1,-1,0) |
| 14.70 | 6.0259 | 7.5 | (1,-1,1) |
| 22.13 | 4.0177 | 36.7 | (1,-1,2) |
| 22.54 | 3.9443 | 6.2 | (2,-2,0) |
| 24.50 | 3.6334 | 1.3 | (2,-2,1) |
| 26.66 | 3.3442 | 77.4 | (1,0,0) |
| 28.35 | 3.1484 | 15.5 | (1,0,1) |
| 29.65 | 3.0130 | 96.0 | (2,-2,2) |
| 30.89 | 2.8952 | 70.9 | (1,-1,3) |
| 31.18 | 2.8683 | 9.2 | (2,-1,0) |
| 32.66 | 2.7418 | 58.6 | (2,-1,1) |
| 32.95 | 2.7187 | 18.4 | (1,0,2) |
| 34.10 | 2.6295 | 43.8 | (3,-3,0) |
| 35.47 | 2.5311 | 13.7 | (3,-3,1) |
| 36.78 | 2.4439 | 8.1 | (2,-1,2) |
| 36.78 | 2.4433 | 11.9 | (2,-2,3) |
| 38.57 | 2.3343 | 10.2 | (0,0,4) |
| 38.82 | 2.3198 | 35.6 | (3,-2,0) |
| 39.55 | 2.2784 | 100.0 | (1,0,3) |
| 40.05 | 2.2513 | 40.3 | (3,-2,1) |
| 40.29 | 2.2384 | 5.2 | (1,-1,4) |
| 42.88 | 2.1092 | 15.7 | (2,-1,3) |
| 43.57 | 2.0774 | 39.6 | (3,-2,2) |
| 45.13 | 2.0089 | 7.0 | (2,-2,4) |
Energy Properties
Formation Energy/atom
-0.56735
eV/atom
Energy/atom
-6.85274
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0923
eV/atom
Volume/atom
11.46
ų
c/a Ratio
1.1567
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2458
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.636
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
1.6250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.997%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4112
smaller = more stable mixing
VEC
5.091
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.256
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972235
Reference Citation
The crystal structure and related material properties of Tb3FeB7 were obtained from the Materials Project database (MP-ID: mp-972235, 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_Tb3FeB7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07202541
_cell_length_b 8.07202541
_cell_length_c 9.33720763
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.52482676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3FeB7
_chemical_formula_sum 'Tb6 Fe2 B14'
_cell_volume 252.05530761
_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
Tb Tb0 1 0.89553967 0.10446033 0.06047397 1.0
Tb Tb1 1 0.10446033 0.89553967 0.56047397 1.0
Tb Tb2 1 0.10446033 0.89553967 0.93952603 1.0
Tb Tb3 1 0.89553967 0.10446033 0.43952603 1.0
Tb Tb4 1 0.24292272 0.75707728 0.25000000 1.0
Tb Tb5 1 0.75707728 0.24292272 0.75000000 1.0
Fe Fe6 1 0.05490116 0.94509884 0.25000000 1.0
Fe Fe7 1 0.94509884 0.05490116 0.75000000 1.0
B B8 1 0.46126525 0.53873475 0.25000000 1.0
B B9 1 0.53873475 0.46126525 0.75000000 1.0
B B10 1 0.72721326 0.27278674 0.03228879 1.0
B B11 1 0.27278674 0.72721326 0.53228879 1.0
B B12 1 0.27278674 0.72721326 0.96771121 1.0
B B13 1 0.72721326 0.27278674 0.46771121 1.0
B B14 1 0.62985313 0.37014687 0.34629311 1.0
B B15 1 0.37014687 0.62985313 0.84629311 1.0
B B16 1 0.37014687 0.62985313 0.65370689 1.0
B B17 1 0.62985313 0.37014687 0.15370689 1.0
B B18 1 0.52249283 0.47750717 0.39967504 1.0
B B19 1 0.47750717 0.52249283 0.89967504 1.0
B B20 1 0.47750717 0.52249283 0.60032496 1.0
B B21 1 0.52249283 0.47750717 0.10032496 1.0
