AcEr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985300 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

AcEr3

MP-ID

mp-985300

Elements

Sites

Density

8.9097

g/cm³

Volume

135.83

Å³

Cell a

5.1404

Cell b

5.1404

Cell c

5.1404

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
17.25	5.1404	1.5	(1,0,0)
24.49	3.6348	1.4	(1,1,0)
30.11	2.9678	100.0	(1,1,1)
34.91	2.5702	50.9	(2,0,0)
50.20	1.8174	36.9	(2,2,0)
59.66	1.5499	44.2	(3,1,1)
62.60	1.4839	12.7	(2,2,2)
73.72	1.2851	5.9	(4,0,0)
81.65	1.1793	18.3	(3,3,1)
84.24	1.1494	17.1	(4,2,0)

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Energy Properties

Formation Energy/atom

0.07536

eV/atom

Energy/atom

-42.52809

eV/atom

Energy above Hull

0.0754

eV/atom

Uncorrected Energy

-4.3807

eV/atom

Volume/atom

33.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2197

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

K_VRH

37.450

GPa

G_VRH

20.758

GPa

Young's Modulus E

52.562

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.804

Vickers Hardness Est.

2.912

GPa

Ductility

Brittle

Anisotropy

1.618

Lame λ

23.611

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Binary Alloy

Matrix Element

Er · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6180

Homogeneous Poisson ν

0.2660

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaadomyv aaadwbwo aaaecqfa aaaepnfy aaafbjgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985300

Reference Citation

The crystal structure and related material properties of AcEr3 were obtained from the Materials Project database (MP-ID: mp-985300, 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_AcEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14036400
_cell_length_b   5.14036400
_cell_length_c   5.14036400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcEr3
_chemical_formula_sum   'Ac1 Er3'
_cell_volume   135.82559625
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.00000000  0.50000000  0.50000000  1.0
  Er  Er2  1  0.50000000  0.00000000  0.50000000  1.0
  Er  Er3  1  0.50000000  0.50000000  0.00000000  1.0

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