Er6Zn23
Traditional Materials TRAMP-ID: mp-30615 · Space group: Fm-3m (#225)
Basic Information
Formula
Er6Zn23
MP-ID
mp-30615
Elements
2
Sites
29
Density
8.5736
g/cm³
Volume
485.74
ų
Cell a
8.8235
Å
Cell b
8.8235
Å
Cell c
8.8235
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 |
|---|---|---|---|
| 20.13 | 4.4118 | 3.2 | (2,1,1) |
| 23.65 | 3.7624 | 1.0 | (2,2,1) |
| 24.72 | 3.6022 | 15.0 | (2,2,2) |
| 28.61 | 3.1196 | 10.8 | (2,2,0) |
| 31.24 | 2.8627 | 3.2 | (2,3,2) |
| 31.24 | 2.8627 | 16.1 | (3,1,1) |
| 32.08 | 2.7902 | 6.8 | (3,2,1) |
| 35.24 | 2.5471 | 21.7 | (3,3,2) |
| 35.24 | 2.5471 | 7.2 | (3,1,0) |
| 37.45 | 2.4015 | 80.3 | (3,3,3) |
| 40.91 | 2.2059 | 100.0 | (4,2,2) |
| 42.88 | 2.1092 | 3.8 | (3,4,2) |
| 42.88 | 2.1092 | 4.5 | (4,3,2) |
| 43.52 | 2.0797 | 17.1 | (4,3,3) |
| 46.00 | 1.9730 | 3.2 | (4,1,3) |
| 46.00 | 1.9730 | 1.1 | (4,3,1) |
| 47.80 | 1.9029 | 3.7 | (4,4,3) |
| 50.69 | 1.8011 | 1.4 | (4,4,4) |
| 52.36 | 1.7473 | 3.3 | (3,5,3) |
| 52.36 | 1.7473 | 9.5 | (4,3,0) |
| 52.91 | 1.7304 | 1.9 | (5,3,2) |
| 56.66 | 1.6245 | 6.3 | (5,4,4) |
| 56.66 | 1.6245 | 5.8 | (4,2,-1) |
| 59.24 | 1.5598 | 4.4 | (4,0,4) |
Energy Properties
Formation Energy/atom
-0.34267
eV/atom
Energy/atom
-14.42875
eV/atom
Energy above Hull
0.0123
eV/atom
Uncorrected Energy
-14.4288
eV/atom
Volume/atom
16.75
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.793
Element Family
N/A
Solute Fraction
0.207
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.800
Family
Zn-based Alloy
Matrix Element
Zn · 0.793
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30615
Reference Citation
The crystal structure and related material properties of Er6Zn23 were obtained from the Materials Project database (MP-ID: mp-30615, 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_Er6Zn23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82349290
_cell_length_b 8.82349369
_cell_length_c 8.82349352
_cell_angle_alpha 59.99999682
_cell_angle_beta 59.99999386
_cell_angle_gamma 59.99999668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6Zn23
_chemical_formula_sum 'Er6 Zn23'
_cell_volume 485.74311327
_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
Er Er0 1 0.20639865 0.79360135 0.79360135 1.0
Er Er1 1 0.20639865 0.79360135 0.20639865 1.0
Er Er2 1 0.79360135 0.20639865 0.79360135 1.0
Er Er3 1 0.20639865 0.20639865 0.79360135 1.0
Er Er4 1 0.79360135 0.79360135 0.20639865 1.0
Er Er5 1 0.79360135 0.20639865 0.20639865 1.0
Zn Zn6 1 0.82843226 0.82843226 0.82843226 1.0
Zn Zn7 1 0.17156774 0.17156774 0.48529379 1.0
Zn Zn8 1 0.17156774 0.48529379 0.17156774 1.0
Zn Zn9 1 0.48529379 0.17156774 0.17156774 1.0
Zn Zn10 1 0.82843226 0.51470621 0.82843226 1.0
Zn Zn11 1 0.51470621 0.82843226 0.82843226 1.0
Zn Zn12 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn13 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn14 1 -0.00000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn16 1 -0.00000000 0.50000000 0.50000000 1.0
Zn Zn17 1 -0.00000000 0.50000000 0.00000000 1.0
Zn Zn18 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn19 1 0.37712054 0.37712054 0.37712054 1.0
Zn Zn20 1 0.62287946 0.62287946 0.13136263 1.0
Zn Zn21 1 0.13136263 0.62287946 0.62287946 1.0
Zn Zn22 1 0.62287946 0.13136263 0.62287946 1.0
Zn Zn23 1 0.86863737 0.37712054 0.37712054 1.0
Zn Zn24 1 0.37712054 0.86863737 0.37712054 1.0
Zn Zn25 1 0.37712054 0.37712054 0.86863737 1.0
Zn Zn26 1 0.62287946 0.62287946 0.62287946 1.0
Zn Zn27 1 0.17156774 0.17156774 0.17156774 1.0
Zn Zn28 1 0.82843226 0.82843226 0.51470621 1.0
