NdEr6Sn23Rh6
高熵材料 HEAMP-ID: mp-3293244 · Space group: P-3m1 (#164)
Basic Information
Formula
NdEr6Sn23Rh6
MP-ID
mp-3293244
Elements
4
Sites
36
Density
8.9906
g/cm³
Volume
830.32
ų
Cell a
9.8175
Å
Cell b
9.8175
Å
Cell c
9.9474
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 13.70 | 6.4631 | 2.4 | (1,0,-1,1) |
| 17.83 | 4.9737 | 3.8 | (0,0,0,2) |
| 18.07 | 4.9088 | 1.1 | (1,1,-2,0) |
| 20.90 | 4.2511 | 3.1 | (2,0,-2,0) |
| 22.75 | 3.9091 | 2.6 | (2,0,-2,1) |
| 25.50 | 3.4938 | 2.5 | (2,-1,-1,2) |
| 26.89 | 3.3158 | 3.0 | (0,0,0,3) |
| 27.60 | 3.2316 | 2.0 | (2,0,-2,2) |
| 27.60 | 3.2316 | 4.1 | (2,-2,0,2) |
| 28.90 | 3.0892 | 1.1 | (1,0,-1,3) |
| 29.20 | 3.0579 | 7.6 | (3,-1,-2,1) |
| 32.59 | 2.7477 | 20.1 | (2,-1,-1,3) |
| 32.86 | 2.7256 | 100.0 | (3,0,-3,1) |
| 33.19 | 2.6992 | 58.1 | (3,-1,-2,2) |
| 34.30 | 2.6145 | 56.8 | (2,0,-2,3) |
| 36.12 | 2.4869 | 11.6 | (0,0,0,4) |
| 36.49 | 2.4624 | 31.6 | (3,0,-3,2) |
| 36.49 | 2.4624 | 15.8 | (0,3,-3,2) |
| 36.61 | 2.4544 | 26.3 | (4,-2,-2,0) |
| 36.61 | 2.4544 | 13.2 | (2,-4,2,0) |
| 37.69 | 2.3869 | 22.5 | (1,0,-1,4) |
| 38.16 | 2.3581 | 4.0 | (4,-1,-3,0) |
| 39.03 | 2.3076 | 6.5 | (3,-1,-2,3) |
| 39.03 | 2.3076 | 6.5 | (2,-3,1,3) |
Energy Properties
Formation Energy/atom
-0.60142
eV/atom
Energy/atom
-26.90560
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9056
eV/atom
Volume/atom
23.06
ų
c/a Ratio
1.0132
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Sn · 0.639
Element Family
PostTransition-Noble
Solute Fraction
0.361
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9830
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1729
J/mol·K
Ω Parameter
270.7340
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.561%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3379
smaller = more stable mixing
VEC
6.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.031
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293244
Reference Citation
The crystal structure and related material properties of NdEr6Sn23Rh6 were obtained from the Materials Project database (MP-ID: mp-3293244, 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_NdEr6Sn23Rh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81751771
_cell_length_b 9.81751675
_cell_length_c 9.94741623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEr6Sn23Rh6
_chemical_formula_sum 'Nd1 Er6 Sn23 Rh6'
_cell_volume 830.31764471
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.48095283 0.51904717 0.30808570 1.0
Er Er2 1 0.51904717 0.48095283 0.69191430 1.0
Er Er3 1 0.48095283 0.96190665 0.30808570 1.0
Er Er4 1 0.51904717 0.03809335 0.69191430 1.0
Er Er5 1 0.03809335 0.51904717 0.30808570 1.0
Er Er6 1 0.96190665 0.48095283 0.69191430 1.0
Sn Sn7 1 0.11899457 0.88100543 0.28368836 1.0
Sn Sn8 1 0.88100543 0.11899457 0.71631164 1.0
Sn Sn9 1 0.11899457 0.23798814 0.28368836 1.0
Sn Sn10 1 0.88100543 0.76201186 0.71631164 1.0
Sn Sn11 1 0.76201186 0.88100543 0.28368836 1.0
Sn Sn12 1 0.23798814 0.11899457 0.71631164 1.0
Sn Sn13 1 0.77739991 0.22260009 0.45823778 1.0
Sn Sn14 1 0.22260009 0.77739991 0.54176222 1.0
Sn Sn15 1 0.77739991 0.55479881 0.45823778 1.0
Sn Sn16 1 0.22260009 0.44520119 0.54176222 1.0
Sn Sn17 1 0.44520119 0.22260009 0.45823778 1.0
Sn Sn18 1 0.55479881 0.77739991 0.54176222 1.0
Sn Sn19 1 0.35265763 1.00000000 0.00000000 1.0
Sn Sn20 1 0.64734237 0.00000000 0.00000000 1.0
Sn Sn21 1 0.00000000 0.35265763 0.00000000 1.0
Sn Sn22 1 1.00000000 0.64734237 0.00000000 1.0
Sn Sn23 1 0.64734237 0.64734237 0.00000000 1.0
Sn Sn24 1 0.35265763 0.35265763 0.00000000 1.0
Sn Sn25 1 0.33333300 0.66666700 0.12191213 1.0
Sn Sn26 1 0.66666700 0.33333300 0.87808787 1.0
Sn Sn27 1 0.33333300 0.66666700 0.82571795 1.0
Sn Sn28 1 0.66666700 0.33333300 0.17428205 1.0
Sn Sn29 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh30 1 0.83004079 0.16995921 0.20071961 1.0
Rh Rh31 1 0.16995921 0.83004079 0.79928039 1.0
Rh Rh32 1 0.83004079 0.66008358 0.20071961 1.0
Rh Rh33 1 0.16995921 0.33991642 0.79928039 1.0
Rh Rh34 1 0.33991642 0.16995921 0.20071961 1.0
Rh Rh35 1 0.66008358 0.83004079 0.79928039 1.0
