Yb11ErSn4N3
高熵材料 HEAMP-ID: mp-3294084 · Space group: Pmmm (#47)
Basic Information
Formula
Yb11ErSn4N3
MP-ID
mp-3294084
Elements
4
Sites
19
Density
9.7316
g/cm³
Volume
441.53
ų
Cell a
4.7872
Å
Cell b
4.7707
Å
Cell c
19.3328
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.36 | 4.8332 | 1.1 | (0,0,4) |
| 18.60 | 4.7707 | 1.0 | (0,1,0) |
| 32.33 | 2.7694 | 100.0 | (1,1,4) |
| 37.21 | 2.4166 | 17.3 | (0,0,8) |
| 37.58 | 2.3936 | 18.2 | (2,0,0) |
| 37.71 | 2.3854 | 18.0 | (0,2,0) |
| 53.91 | 1.7006 | 12.0 | (2,0,8) |
| 54.02 | 1.6976 | 11.9 | (0,2,8) |
| 54.29 | 1.6896 | 12.7 | (2,2,0) |
| 64.03 | 1.4543 | 12.3 | (1,1,12) |
| 64.53 | 1.4442 | 14.1 | (3,1,4) |
| 64.71 | 1.4406 | 14.0 | (1,3,4) |
| 67.66 | 1.3847 | 12.2 | (2,2,8) |
| 79.29 | 1.2083 | 1.6 | (0,0,16) |
| 80.20 | 1.1968 | 2.1 | (4,0,0) |
| 80.54 | 1.1927 | 2.1 | (0,4,0) |
| 88.68 | 1.1030 | 5.4 | (3,1,12) |
| 88.85 | 1.1014 | 5.4 | (1,3,12) |
| 89.30 | 1.0970 | 6.2 | (3,3,4) |
Energy Properties
Formation Energy/atom
-1.01758
eV/atom
Energy/atom
-30.60282
eV/atom
Energy above Hull
0.0044
eV/atom
Uncorrected Energy
-30.6028
eV/atom
Volume/atom
23.24
ų
c/a Ratio
4.0385
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2211
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.579
Element Family
Lanthanide
Solute Fraction
0.421
Interstitial Fraction
0.158
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0909
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0695
J/mol·K
Ω Parameter
1.4192
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.079%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7115
smaller = more stable mixing
VEC
10.368
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.408
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7869
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294084
Reference Citation
The crystal structure and related material properties of Yb11ErSn4N3 were obtained from the Materials Project database (MP-ID: mp-3294084, 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_Yb11ErSn4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78716215
_cell_length_b 4.77070221
_cell_length_c 19.33280506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb11ErSn4N3
_chemical_formula_sum 'Yb11 Er1 Sn4 N3'
_cell_volume 441.52501905
_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
Yb Yb0 1 0.50000000 0.50000000 0.86284223 1.0
Yb Yb1 1 0.50000000 0.50000000 0.13715777 1.0
Yb Yb2 1 0.50000000 0.50000000 0.37524423 1.0
Yb Yb3 1 0.50000000 0.50000000 0.62475577 1.0
Yb Yb4 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.50000000 0.00000000 0.25529666 1.0
Yb Yb6 1 0.50000000 0.00000000 0.74470334 1.0
Yb Yb7 1 0.00000000 0.50000000 0.00000000 1.0
Yb Yb8 1 0.00000000 0.50000000 0.25495604 1.0
Yb Yb9 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb10 1 0.00000000 0.50000000 0.74504396 1.0
Er Er11 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.87970912 1.0
Sn Sn13 1 0.00000000 0.00000000 0.12029088 1.0
Sn Sn14 1 0.00000000 0.00000000 0.38004148 1.0
Sn Sn15 1 0.00000000 0.00000000 0.61995852 1.0
N N16 1 0.50000000 0.50000000 0.25102949 1.0
N N17 1 0.50000000 0.50000000 0.50000000 1.0
N N18 1 0.50000000 0.50000000 0.74897051 1.0
