ErZnAsO
Elasticity Data ELAMP-ID: mp-983603 · Space group: P4/nmm (#129)
Basic Information
Formula
ErZnAsO
MP-ID
mp-983603
Elements
4
Sites
8
Density
7.8184
g/cm³
Volume
137.45
ų
Cell a
3.9351
Å
Cell b
3.9351
Å
Cell c
8.8765
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.96 | 8.8765 | 8.2 | (0,0,1) |
| 20.01 | 4.4382 | 3.0 | (0,0,2) |
| 24.75 | 3.5975 | 5.9 | (1,0,1) |
| 30.21 | 2.9588 | 4.0 | (0,0,3) |
| 30.36 | 2.9444 | 100.0 | (1,0,2) |
| 32.17 | 2.7826 | 20.8 | (1,1,0) |
| 33.76 | 2.6552 | 32.2 | (1,1,1) |
| 38.05 | 2.3649 | 26.2 | (1,0,3) |
| 38.17 | 2.3575 | 19.3 | (1,1,2) |
| 40.66 | 2.2191 | 1.5 | (0,0,4) |
| 46.13 | 1.9676 | 34.9 | (2,0,0) |
| 47.01 | 1.9330 | 2.1 | (1,0,4) |
| 51.48 | 1.7753 | 7.8 | (0,0,5) |
| 52.76 | 1.7349 | 27.8 | (1,1,4) |
| 53.05 | 1.7262 | 1.6 | (2,1,1) |
| 56.14 | 1.6384 | 3.0 | (2,0,3) |
| 56.23 | 1.6359 | 35.2 | (2,1,2) |
| 56.90 | 1.6182 | 1.5 | (1,0,5) |
| 61.29 | 1.5125 | 13.1 | (2,1,3) |
| 62.01 | 1.4966 | 5.6 | (1,1,5) |
| 63.15 | 1.4722 | 1.9 | (2,0,4) |
| 67.30 | 1.3913 | 10.9 | (2,2,0) |
| 67.66 | 1.3848 | 2.7 | (1,0,6) |
| 67.99 | 1.3789 | 1.3 | (2,1,4) |
Energy Properties
Formation Energy/atom
-2.00095
eV/atom
Energy/atom
-5.86233
eV/atom
Energy above Hull
0.0006
eV/atom
Uncorrected Energy
-5.6906
eV/atom
Volume/atom
17.18
ų
c/a Ratio
2.2557
Electronic Properties
Metallic
Non-metal
Band Gap
1.152
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
75.818
GPa
GVRH
34.846
GPa
Young's Modulus E
90.650
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.176
Vickers Hardness Est.
3.429
GPa
Ductility
Brittle
Anisotropy
1.871
Lame λ
52.587
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8710
Homogeneous Poisson ν
0.3010
Debye Temperature
463.6
K
Sound Velocity
2,358.3
m/s
Homogeneity
0.3010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983603
Reference Citation
The crystal structure and related material properties of ErZnAsO were obtained from the Materials Project database (MP-ID: mp-983603, 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_ErZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93513000
_cell_length_b 3.93513000
_cell_length_c 8.87645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnAsO
_chemical_formula_sum 'Er2 Zn2 As2 O2'
_cell_volume 137.45407710
_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
Er Er0 1 0.50000000 0.00000000 0.12054900 1.0
Er Er1 1 0.00000000 0.50000000 0.87945100 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.31442400 1.0
As As5 1 0.50000000 0.00000000 0.68557600 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
