Basic Information
Formula
Yb2HgN
MP-ID
mp-3250904
Elements
3
Sites
8
Density
11.7463
g/cm³
Volume
158.52
ų
Cell a
9.8051
Å
Cell b
9.8051
Å
Cell c
4.9225
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
160.43
°
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 |
|---|---|---|---|
| 18.36 | 4.8312 | 1.1 | (2,-2,0) |
| 25.84 | 3.4480 | 1.1 | (2,-2,1) |
| 27.15 | 3.2844 | 7.0 | (1,0,0) |
| 27.70 | 3.2208 | 6.0 | (3,-3,0) |
| 30.19 | 2.9601 | 7.5 | (2,-1,0) |
| 32.78 | 2.7321 | 85.2 | (1,0,1) |
| 33.24 | 2.6952 | 100.0 | (3,-3,1) |
| 35.38 | 2.5368 | 16.3 | (2,-1,1) |
| 35.57 | 2.5240 | 17.9 | (2,-3,0) |
| 35.57 | 2.5240 | 17.9 | (3,-2,0) |
| 36.51 | 2.4612 | 46.7 | (0,0,2) |
| 40.15 | 2.2460 | 10.0 | (2,-3,1) |
| 40.15 | 2.2460 | 10.0 | (3,-2,1) |
| 42.52 | 2.1261 | 11.0 | (3,-4,0) |
| 42.52 | 2.1261 | 11.0 | (4,-3,0) |
| 46.08 | 1.9696 | 3.5 | (1,0,2) |
| 46.43 | 1.9556 | 3.0 | (3,-3,2) |
| 48.08 | 1.8925 | 2.2 | (1,-2,2) |
| 48.08 | 1.8925 | 2.2 | (2,-1,2) |
| 50.57 | 1.8051 | 1.6 | (4,-5,0) |
| 50.57 | 1.8051 | 1.6 | (5,-4,0) |
| 51.89 | 1.7621 | 24.3 | (3,-2,2) |
| 54.12 | 1.6947 | 1.7 | (4,-5,1) |
| 54.12 | 1.6947 | 1.7 | (5,-4,1) |
Energy Properties
Formation Energy/atom
-1.22048
eV/atom
Energy/atom
-34.10930
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.1093
eV/atom
Volume/atom
19.82
ų
c/a Ratio
0.5020
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4542
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.489%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7996
smaller = more stable mixing
VEC
11.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.853
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250904
Reference Citation
The crystal structure and related material properties of Yb2HgN were obtained from the Materials Project database (MP-ID: mp-3250904, 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_Yb2HgN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80513665
_cell_length_b 9.80513738
_cell_length_c 4.92246993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.42951454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgN
_chemical_formula_sum 'Yb4 Hg2 N2'
_cell_volume 158.52269719
_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
Yb Yb0 1 0.38331843 0.61668357 0.25000100 1.0
Yb Yb1 1 0.21807232 0.78192968 0.25000100 1.0
Yb Yb2 1 0.78192968 0.21807232 0.75000000 1.0
Yb Yb3 1 0.61668357 0.38331843 0.75000000 1.0
Hg Hg4 1 0.04568038 0.95432162 0.25000100 1.0
Hg Hg5 1 0.95432162 0.04568038 0.75000000 1.0
N N6 1 0.80174051 0.19826049 0.25000100 1.0
N N7 1 0.19826049 0.80174051 0.75000000 1.0
