Basic Information
Formula
Tb7NdHg4
MP-ID
mp-3293595
Elements
3
Sites
12
Density
10.1735
g/cm³
Volume
336.09
ų
Cell a
5.1338
Å
Cell b
7.0958
Å
Cell c
9.2260
Å
α Angle
89.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 19.24 | 4.6130 | 1.4 | (0,0,2) |
| 19.79 | 4.4860 | 3.5 | (1,0,1) |
| 22.99 | 3.8688 | 3.0 | (0,1,2) |
| 23.00 | 3.8663 | 3.5 | (0,1,-2) |
| 23.46 | 3.7924 | 3.5 | (1,1,1) |
| 23.47 | 3.7912 | 2.9 | (1,1,-1) |
| 25.10 | 3.5479 | 9.9 | (0,2,0) |
| 26.92 | 3.3122 | 1.5 | (0,2,1) |
| 26.93 | 3.3107 | 1.6 | (0,2,-1) |
| 28.90 | 3.0897 | 21.8 | (1,1,2) |
| 28.91 | 3.0884 | 19.5 | (1,1,-2) |
| 30.63 | 2.9187 | 24.2 | (1,2,0) |
| 31.70 | 2.8224 | 7.6 | (0,1,3) |
| 31.72 | 2.8210 | 8.0 | (0,1,-3) |
| 31.81 | 2.8132 | 18.2 | (0,2,2) |
| 31.83 | 2.8114 | 17.4 | (0,2,-2) |
| 32.16 | 2.7832 | 60.5 | (1,2,1) |
| 32.17 | 2.7823 | 58.7 | (1,2,-1) |
| 33.98 | 2.6382 | 100.0 | (1,0,3) |
| 34.96 | 2.5669 | 69.8 | (2,0,0) |
| 36.32 | 2.4733 | 2.3 | (1,1,3) |
| 36.34 | 2.4723 | 3.5 | (1,1,-3) |
| 36.42 | 2.4671 | 1.7 | (1,2,2) |
| 36.44 | 2.4658 | 2.0 | (1,2,-2) |
Energy Properties
Formation Energy/atom
-0.45654
eV/atom
Energy/atom
-37.57940
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.5794
eV/atom
Volume/atom
28.01
ų
c/a Ratio
1.7971
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Tb · 0.583
Element Family
Lanthanide
Solute Fraction
0.417
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8877
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3803
J/mol·K
Ω Parameter
2.7310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.272%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4220
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.071
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8080
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293595
Reference Citation
The crystal structure and related material properties of Tb7NdHg4 were obtained from the Materials Project database (MP-ID: mp-3293595, 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_Tb7NdHg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13380106
_cell_length_b 7.09577480
_cell_length_c 9.22595871
_cell_angle_alpha 89.96041610
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7NdHg4
_chemical_formula_sum 'Tb7 Nd1 Hg4'
_cell_volume 336.08587594
_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 0.25000000 0.48713728 0.19304600 1.0
Tb Tb1 1 0.75000000 0.51028773 0.80802235 1.0
Tb Tb2 1 0.25000000 0.98732646 0.30871780 1.0
Tb Tb3 1 0.75000000 0.01310456 0.69050881 1.0
Tb Tb4 1 0.75000000 0.66692281 0.42348937 1.0
Tb Tb5 1 0.25000000 0.32909683 0.57766541 1.0
Tb Tb6 1 0.75000000 0.17447490 0.07944620 1.0
Nd Nd7 1 0.25000000 0.82721414 0.91962996 1.0
Hg Hg8 1 0.25000000 0.26652851 0.90146046 1.0
Hg Hg9 1 0.75000000 0.74168190 0.10360135 1.0
Hg Hg10 1 0.25000000 0.75678313 0.59188680 1.0
Hg Hg11 1 0.75000000 0.23944076 0.40252449 1.0
