Ac3Er
传统材料 TRAMP-ID: mp-985294 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3Er
MP-ID
mp-985294
Elements
2
Sites
8
Density
8.5065
g/cm³
Volume
331.17
ų
Cell a
7.8168
Å
Cell b
7.8168
Å
Cell c
6.2584
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 19.31 | 4.5955 | 1.7 | (1,0,-1,1) |
| 26.33 | 3.3848 | 23.1 | (2,0,-2,0) |
| 28.52 | 3.1292 | 25.3 | (0,0,0,2) |
| 30.01 | 2.9773 | 100.0 | (2,0,-2,1) |
| 39.21 | 2.2977 | 16.5 | (2,0,-2,2) |
| 46.47 | 1.9542 | 20.4 | (4,-2,-2,0) |
| 51.46 | 1.7759 | 23.0 | (2,0,-2,3) |
| 54.20 | 1.6924 | 3.3 | (4,0,-4,0) |
| 55.43 | 1.6575 | 24.5 | (4,-2,-2,2) |
| 56.31 | 1.6337 | 17.5 | (4,0,-4,1) |
| 59.04 | 1.5646 | 3.4 | (0,0,0,4) |
| 62.38 | 1.4886 | 4.3 | (4,0,-4,2) |
| 65.75 | 1.4202 | 3.7 | (2,0,-2,4) |
| 71.83 | 1.3143 | 8.6 | (4,0,-4,3) |
| 74.11 | 1.2793 | 1.7 | (6,-2,-4,0) |
| 75.91 | 1.2534 | 14.7 | (6,-2,-4,1) |
| 78.28 | 1.2214 | 6.1 | (4,-2,-2,4) |
| 78.28 | 1.2214 | 3.0 | (2,2,-4,4) |
| 81.24 | 1.1842 | 4.1 | (6,-2,-4,2) |
| 82.09 | 1.1740 | 6.1 | (2,0,-2,5) |
| 84.29 | 1.1489 | 1.9 | (4,0,-4,4) |
| 86.20 | 1.1283 | 1.2 | (6,-6,0,0) |
| 86.20 | 1.1283 | 2.4 | (6,0,-6,0) |
| 89.96 | 1.0906 | 6.7 | (6,-2,-4,3) |
Energy Properties
Formation Energy/atom
0.07182
eV/atom
Energy/atom
-59.88765
eV/atom
Energy above Hull
0.0718
eV/atom
Uncorrected Energy
-4.1610
eV/atom
Volume/atom
41.40
ų
c/a Ratio
0.8006
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2693
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000810
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.593
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985294
Reference Citation
The crystal structure and related material properties of Ac3Er were obtained from the Materials Project database (MP-ID: mp-985294, 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_Ac3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81683639
_cell_length_b 7.81683639
_cell_length_c 6.25840800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Er
_chemical_formula_sum 'Ac6 Er2'
_cell_volume 331.17422872
_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
Ac Ac0 1 0.16962800 0.33925600 0.25000000 1.0
Ac Ac1 1 0.66074400 0.83037200 0.25000000 1.0
Ac Ac2 1 0.16962800 0.83037200 0.25000000 1.0
Ac Ac3 1 0.83037200 0.66074400 0.75000000 1.0
Ac Ac4 1 0.33925600 0.16962800 0.75000000 1.0
Ac Ac5 1 0.83037200 0.16962800 0.75000000 1.0
Er Er6 1 0.33333300 0.66666700 0.75000000 1.0
Er Er7 1 0.66666700 0.33333300 0.25000000 1.0
