AlCuSe2
Elasticity Data ELAMP-ID: mp-8016 · Space group: I-42d (#122)
Basic Information
Formula
AlCuSe2
MP-ID
mp-8016
Elements
3
Sites
8
Density
4.7814
g/cm³
Volume
172.57
ų
Cell a
5.5869
Å
Cell b
5.5869
Å
Cell c
6.7951
Å
α Angle
114.27
°
β Angle
114.27
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
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 |
|---|---|---|---|
| 17.79 | 4.9865 | 6.2 | (1,0,0) |
| 27.75 | 3.2143 | 100.0 | (1,-1,1) |
| 29.02 | 3.0766 | 2.5 | (1,0,1) |
| 32.04 | 2.7935 | 3.8 | (2,0,-1) |
| 32.39 | 2.7643 | 1.9 | (0,0,2) |
| 36.88 | 2.4371 | 2.7 | (2,-1,0) |
| 45.94 | 1.9753 | 23.0 | (2,-2,0) |
| 46.20 | 1.9649 | 45.2 | (2,0,1) |
| 54.53 | 1.6829 | 21.7 | (3,-1,0) |
| 54.53 | 1.6829 | 7.2 | (1,3,-3) |
| 54.98 | 1.6701 | 10.6 | (1,-1,3) |
| 54.98 | 1.6701 | 3.5 | (1,1,-4) |
| 57.33 | 1.6071 | 1.5 | (2,-2,2) |
| 67.00 | 1.3967 | 3.6 | (4,0,-2) |
| 67.00 | 1.3967 | 3.6 | (0,4,-2) |
| 67.80 | 1.3822 | 3.5 | (0,0,4) |
| 74.00 | 1.2810 | 2.9 | (3,-3,1) |
| 74.00 | 1.2810 | 2.9 | (3,3,-2) |
| 74.38 | 1.2753 | 11.3 | (3,-1,2) |
| 85.25 | 1.1384 | 3.7 | (4,-2,1) |
| 85.25 | 1.1384 | 7.4 | (2,-4,3) |
| 85.25 | 1.1384 | 3.7 | (2,4,-5) |
| 85.81 | 1.1325 | 3.7 | (2,-2,4) |
| 85.81 | 1.1325 | 3.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.75633
eV/atom
Energy/atom
-12.30684
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3068
eV/atom
Volume/atom
21.57
ų
c/a Ratio
1.2163
Electronic Properties
Metallic
Non-metal
Band Gap
0.893
eV
Direct Gap
Yes
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
KVRH
63.574
GPa
GVRH
28.475
GPa
Young's Modulus E
74.328
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.233
Vickers Hardness Est.
2.543
GPa
Ductility
Brittle
Anisotropy
0.687
Lame λ
44.591
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6870
Homogeneous Poisson ν
0.3050
Debye Temperature
408.3
K
Sound Velocity
2,727.6
m/s
Homogeneity
0.3050
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8016
Reference Citation
The crystal structure and related material properties of AlCuSe2 were obtained from the Materials Project database (MP-ID: mp-8016, 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_AlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58689573
_cell_length_b 5.58689546
_cell_length_c 6.79504529
_cell_angle_alpha 114.27399356
_cell_angle_beta 114.27399326
_cell_angle_gamma 90.00000801
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuSe2
_chemical_formula_sum 'Al2 Cu2 Se4'
_cell_volume 172.56789466
_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
Al Al0 1 0.75000000 0.25000000 0.50000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.37789564 0.37500000 0.25000000 1.0
Se Se5 1 0.12500000 0.62210436 0.75000000 1.0
Se Se6 1 0.62500000 0.12789564 0.75000000 1.0
Se Se7 1 0.87210436 0.87500000 0.25000000 1.0
