Basic Information
Formula
Tb10B2I15
MP-ID
mp-3296171
Elements
3
Sites
27
Density
6.2427
g/cm³
Volume
934.84
ų
Cell a
9.5866
Å
Cell b
10.3667
Å
Cell c
11.2688
Å
α Angle
91.68
°
β Angle
114.36
°
γ Angle
110.59
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.80 | 10.0486 | 24.4 | (0,0,1) |
| 9.31 | 9.4991 | 4.1 | (0,1,0) |
| 10.57 | 8.3704 | 18.4 | (1,0,-1) |
| 11.05 | 8.0058 | 21.4 | (1,0,0) |
| 11.25 | 7.8624 | 4.2 | (1,-1,0) |
| 11.44 | 7.7384 | 7.8 | (0,1,-1) |
| 12.24 | 7.2294 | 3.5 | (1,-1,-1) |
| 14.08 | 6.2904 | 3.4 | (0,1,1) |
| 15.75 | 5.6275 | 2.6 | (1,1,-1) |
| 16.04 | 5.5258 | 3.5 | (1,0,-2) |
| 16.11 | 5.5026 | 4.6 | (1,-1,1) |
| 17.10 | 5.1853 | 1.5 | (1,1,0) |
| 17.65 | 5.0243 | 4.0 | (0,0,2) |
| 18.16 | 4.8855 | 2.8 | (1,-1,-2) |
| 18.65 | 4.7566 | 1.5 | (2,-1,-1) |
| 18.96 | 4.6798 | 2.1 | (0,2,-1) |
| 18.99 | 4.6743 | 5.9 | (1,1,-2) |
| 19.07 | 4.6545 | 3.1 | (1,-2,-1) |
| 19.82 | 4.4790 | 3.5 | (2,0,-1) |
| 20.15 | 4.4074 | 2.2 | (1,-2,1) |
| 20.34 | 4.3654 | 3.2 | (2,-1,0) |
| 21.64 | 4.1076 | 4.4 | (0,1,2) |
| 22.21 | 4.0029 | 2.9 | (2,0,0) |
| 22.62 | 3.9312 | 1.9 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-1.38320
eV/atom
Energy/atom
-27.13643
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1364
eV/atom
Volume/atom
34.62
ų
c/a Ratio
1.1755
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9993
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.074
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8872
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3763
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.757%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7354
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8076
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296171
Reference Citation
The crystal structure and related material properties of Tb10B2I15 were obtained from the Materials Project database (MP-ID: mp-3296171, 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_Tb10B2I15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58660634
_cell_length_b 10.36672563
_cell_length_c 11.26883368
_cell_angle_alpha 91.68433640
_cell_angle_beta 114.35869775
_cell_angle_gamma 110.59225982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb10B2I15
_chemical_formula_sum 'Tb10 B2 I15'
_cell_volume 934.83915433
_cell_formula_units_Z 1
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 0.78694445 0.39565951 0.26911404 1.0
Tb Tb1 1 0.21305555 0.60434049 0.73088596 1.0
Tb Tb2 1 0.66429300 0.75119335 0.82494841 1.0
Tb Tb3 1 0.33570700 0.24880665 0.17505159 1.0
Tb Tb4 1 0.52286941 0.71460812 0.08782944 1.0
Tb Tb5 1 0.47713059 0.28539188 0.91217056 1.0
Tb Tb6 1 0.58017312 0.04243772 0.30988642 1.0
Tb Tb7 1 0.41982688 0.95756228 0.69011358 1.0
Tb Tb8 1 0.70810445 0.07009007 0.04540054 1.0
Tb Tb9 1 0.29189555 0.92990993 0.95459946 1.0
B B10 1 0.46771194 0.82017812 0.87799305 1.0
B B11 1 0.53228806 0.17982188 0.12200695 1.0
I I12 1 0.00000000 0.00000000 0.00000000 1.0
I I13 1 0.63854803 0.88148134 0.58142691 1.0
I I14 1 0.36145197 0.11851866 0.41857309 1.0
I I15 1 0.88522006 0.29885484 0.53164047 1.0
I I16 1 0.11477994 0.70114516 0.46835953 1.0
I I17 1 0.28097679 0.75891866 0.17788065 1.0
I I18 1 0.71902321 0.24108134 0.82211935 1.0
I I19 1 0.05804929 0.34172465 0.22663306 1.0
I I20 1 0.15727074 0.05455463 0.70061498 1.0
I I21 1 0.84272926 0.94544537 0.29938502 1.0
I I22 1 0.22910667 0.40891551 0.94093930 1.0
I I23 1 0.77089333 0.59108449 0.05906070 1.0
I I24 1 0.40933689 0.45914621 0.65848146 1.0
I I25 1 0.59066311 0.54085379 0.34151854 1.0
I I26 1 0.94195071 0.65827535 0.77336694 1.0
