ErZn12
Traditional Materials TRAMP-ID: mp-30614 · Space group: I4/mmm (#139)
Basic Information
Formula
ErZn12
MP-ID
mp-30614
Elements
2
Sites
13
Density
8.1120
g/cm³
Volume
194.91
ų
Cell a
5.0797
Å
Cell b
6.6949
Å
Cell c
6.6949
Å
α Angle
81.73
°
β Angle
67.71
°
γ Angle
67.71
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 14.30 | 6.1944 | 5.5 | (0,1,0) |
| 20.21 | 4.3943 | 4.2 | (1,1,0) |
| 28.78 | 3.1022 | 11.8 | (1,2,0) |
| 28.78 | 3.1022 | 19.7 | (1,1,2) |
| 28.83 | 3.0972 | 5.3 | (0,2,0) |
| 32.32 | 2.7702 | 14.5 | (0,2,1) |
| 35.34 | 2.5398 | 24.0 | (2,1,1) |
| 35.46 | 2.5316 | 68.7 | (1,2,-1) |
| 41.08 | 2.1972 | 100.0 | (2,2,0) |
| 41.19 | 2.1918 | 52.0 | (1,3,0) |
| 41.19 | 2.1918 | 86.7 | (1,0,-2) |
| 41.22 | 2.1901 | 76.6 | (0,2,2) |
| 43.85 | 2.0648 | 8.6 | (0,3,0) |
| 46.23 | 1.9639 | 11.2 | (2,3,1) |
| 46.23 | 1.9639 | 33.7 | (2,1,-1) |
| 46.32 | 1.9601 | 5.9 | (1,2,-2) |
| 46.32 | 1.9601 | 5.9 | (1,-1,-2) |
| 46.35 | 1.9589 | 10.7 | (0,1,3) |
| 46.35 | 1.9589 | 10.7 | (0,3,1) |
| 48.64 | 1.8721 | 4.7 | (2,3,0) |
| 48.64 | 1.8721 | 4.7 | (2,0,-1) |
| 53.32 | 1.7180 | 6.8 | (0,3,2) |
| 53.32 | 1.7180 | 2.3 | (0,3,-2) |
| 55.40 | 1.6586 | 1.8 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.19413
eV/atom
Energy/atom
-11.02895
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0290
eV/atom
Volume/atom
14.99
ų
c/a Ratio
1.3180
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 · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.765
Family
Zn-based Alloy
Matrix Element
Zn · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30614
Reference Citation
The crystal structure and related material properties of ErZn12 were obtained from the Materials Project database (MP-ID: mp-30614, 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_ErZn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07964527
_cell_length_b 6.69489587
_cell_length_c 6.69489561
_cell_angle_alpha 81.72529148
_cell_angle_beta 67.70552274
_cell_angle_gamma 67.70551021
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn12
_chemical_formula_sum 'Er1 Zn12'
_cell_volume 194.91070267
_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.71583247 0.78416753 0.78416753 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.35356261 0.64643739 0.64643739 1.0
Zn Zn7 1 0.00000000 0.35356261 0.64643739 1.0
Zn Zn8 1 -0.00000000 0.64643739 0.35356261 1.0
Zn Zn9 1 0.64643739 0.35356261 0.35356261 1.0
Zn Zn10 1 0.28416753 0.21583247 0.21583247 1.0
Zn Zn11 1 0.50000000 0.78416753 0.21583247 1.0
Zn Zn12 1 0.50000000 0.21583247 0.78416753 1.0
