Nd8Ho12Ga7Si9
高熵材料 HEAMP-ID: mp-3293402 · Space group: P1 (#1)
Basic Information
Formula
Nd8Ho12Ga7Si9
MP-ID
mp-3293402
Elements
4
Sites
36
Density
7.2859
g/cm³
Volume
882.91
ų
Cell a
7.4731
Å
Cell b
7.8766
Å
Cell c
14.9997
Å
α Angle
89.99
°
β Angle
89.99
°
γ Angle
89.89
°
Space Group
P1
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 |
|---|---|---|---|
| 11.80 | 7.4998 | 10.6 | (0,0,2) |
| 12.69 | 6.9740 | 2.3 | (0,1,1) |
| 12.69 | 6.9732 | 2.4 | (0,1,-1) |
| 13.24 | 6.6895 | 2.8 | (1,0,1) |
| 13.24 | 6.6882 | 3.1 | (1,0,-1) |
| 16.33 | 5.4265 | 6.9 | (1,1,0) |
| 16.37 | 5.4161 | 10.2 | (1,-1,0) |
| 17.38 | 5.1033 | 1.2 | (1,1,1) |
| 17.41 | 5.0943 | 1.3 | (1,-1,1) |
| 17.41 | 5.0941 | 1.0 | (1,-1,-1) |
| 20.20 | 4.3969 | 3.5 | (1,1,2) |
| 20.20 | 4.3958 | 3.7 | (1,1,-2) |
| 20.22 | 4.3910 | 5.3 | (1,-1,2) |
| 20.22 | 4.3907 | 5.1 | (1,-1,-2) |
| 22.58 | 3.9383 | 11.7 | (0,2,0) |
| 23.73 | 3.7499 | 39.8 | (0,0,4) |
| 23.81 | 3.7365 | 2.2 | (2,0,0) |
| 24.20 | 3.6775 | 8.1 | (1,1,3) |
| 24.21 | 3.6765 | 8.2 | (1,1,-3) |
| 24.23 | 3.6739 | 9.0 | (1,-1,3) |
| 24.23 | 3.6737 | 9.0 | (1,-1,-3) |
| 24.55 | 3.6259 | 1.7 | (2,0,1) |
| 24.55 | 3.6255 | 1.6 | (2,0,-1) |
| 25.55 | 3.4870 | 14.9 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.79492
eV/atom
Energy/atom
-22.71112
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7111
eV/atom
Volume/atom
24.53
ų
c/a Ratio
2.0072
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2719
μB
Mag. Ordering
FM
Mag. Sites
11
Magnetization/Volume
0.002570
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3654
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3523
J/mol·K
Ω Parameter
1.0337
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.933%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3342
smaller = more stable mixing
VEC
5.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.791
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9850
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293402
Reference Citation
The crystal structure and related material properties of Nd8Ho12Ga7Si9 were obtained from the Materials Project database (MP-ID: mp-3293402, 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_Nd8Ho12Ga7Si9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47305398
_cell_length_b 7.87661808
_cell_length_c 14.99964899
_cell_angle_alpha 89.99156881
_cell_angle_beta 89.98635564
_cell_angle_gamma 89.89080270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8Ho12Ga7Si9
_chemical_formula_sum 'Nd8 Ho12 Ga7 Si9'
_cell_volume 882.91358164
_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 0.98242946 0.82214369 0.09353755 1.0
Nd Nd1 1 0.48178739 0.67822423 0.40682573 1.0
Nd Nd2 1 0.52050561 0.32025735 0.90267199 1.0
Nd Nd3 1 0.02001303 0.18182676 0.59763261 1.0
Nd Nd4 1 0.02172424 0.17997275 0.90150135 1.0
Nd Nd5 1 0.52193683 0.32235434 0.59846713 1.0
Nd Nd6 1 0.48035440 0.67627702 0.09433059 1.0
Nd Nd7 1 0.98017695 0.82346107 0.40508954 1.0
Ho Ho8 1 0.65781223 0.98750873 0.25135421 1.0
Ho Ho9 1 0.15751515 0.51209159 0.24861037 1.0
Ho Ho10 1 0.84696867 0.49206654 0.74852954 1.0
Ho Ho11 1 0.34062419 0.01295188 0.75136477 1.0
Ho Ho12 1 0.67804787 0.82267719 0.87551278 1.0
Ho Ho13 1 0.18067573 0.67587546 0.62410555 1.0
Ho Ho14 1 0.82091255 0.32126405 0.12274997 1.0
Ho Ho15 1 0.32138374 0.17799050 0.37722500 1.0
Ho Ho16 1 0.32128898 0.17840724 0.12169154 1.0
Ho Ho17 1 0.82060085 0.32110222 0.37837311 1.0
Ho Ho18 1 0.18039341 0.67576350 0.87690450 1.0
Ho Ho19 1 0.67833230 0.82282751 0.62349050 1.0
Ga Ga20 1 0.76505770 0.62061003 0.25001743 1.0
Ga Ga21 1 0.26569255 0.87936959 0.24996236 1.0
Ga Ga22 1 0.72925113 0.12207055 0.75013488 1.0
Ga Ga23 1 0.84815845 0.53244659 0.95930214 1.0
Ga Ga24 1 0.34706073 0.96717968 0.54090007 1.0
Ga Ga25 1 0.65132467 0.03197507 0.03935318 1.0
Ga Ga26 1 0.15149966 0.46793952 0.45994156 1.0
Si Si27 1 0.23064736 0.37992178 0.74988404 1.0
Si Si28 1 0.02768439 0.11593383 0.24907962 1.0
Si Si29 1 0.52756930 0.38359641 0.25093515 1.0
Si Si30 1 0.47256057 0.61113712 0.75096690 1.0
Si Si31 1 0.97285325 0.88301412 0.74905727 1.0
Si Si32 1 0.14799734 0.46781500 0.03949331 1.0
Si Si33 1 0.64795743 0.03228126 0.46111133 1.0
Si Si34 1 0.34985735 0.96663565 0.96014818 1.0
Si Si35 1 0.85134453 0.53302920 0.53974423 1.0
