AcF3

弹性数据 ELA

MP-ID: mp-985278 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

AcF3

MP-ID

mp-985278

Elements

Sites

Density

8.7938

g/cm³

Volume

53.63

Å³

Cell a

4.3990

Cell b

4.3990

Cell c

4.3990

α Angle

126.15

β Angle

126.15

γ Angle

79.64

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
25.96	3.4319	100.0	(1,0,0)
26.38	3.3787	24.1	(1,1,-1)
31.76	2.8171	30.3	(0,0,1)
41.75	2.1637	56.1	(1,1,0)
45.54	1.9920	21.7	(1,-1,1)
46.30	1.9608	22.4	(2,1,-1)
53.16	1.7228	30.4	(1,0,1)
53.39	1.7160	15.0	(2,0,0)
54.30	1.6893	6.3	(2,2,-2)
64.30	1.4488	8.8	(2,2,-1)
66.37	1.4086	6.8	(0,0,2)
66.97	1.3974	15.7	(2,1,0)
72.54	1.3031	6.3	(2,-1,1)
72.74	1.3001	6.3	(1,1,1)
73.50	1.2884	10.0	(3,1,-1)
74.08	1.2798	6.0	(3,2,-2)
75.46	1.2599	5.7	(1,-1,2)
81.55	1.1805	15.0	(2,0,1)
84.74	1.1440	4.3	(3,0,0)
86.40	1.1262	1.0	(3,3,-3)
89.98	1.0905	7.8	(1,0,2)

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Energy Properties

Formation Energy/atom

-4.41308

eV/atom

Energy/atom

-6.87931

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9719

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

6.069

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0454

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000850

μB/Å³

Elastic Properties

K_VRH

114.006

GPa

G_VRH

34.219

GPa

Young's Modulus E

93.320

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.332

Vickers Hardness Est.

0.864

GPa

Ductility

Brittle

Anisotropy

6.711

Lame λ

91.193

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.7110

Homogeneous Poisson ν

0.3640

Homogeneity

0.3640

Related Tasks

Related computation task IDs (5)

aaadnsmr aaadwmlg aaaehhug aaaeoexz aaafiuhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985278

Reference Citation

The crystal structure and related material properties of AcF3 were obtained from the Materials Project database (MP-ID: mp-985278, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39903509
_cell_length_b   4.39903509
_cell_length_c   4.39903509
_cell_angle_alpha   126.14949938
_cell_angle_beta   126.14949938
_cell_angle_gamma   79.64256717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcF3
_chemical_formula_sum   'Ac1 F3'
_cell_volume   53.62721718
_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
  F  F1  1  0.75000000  0.25000000  0.50000000  1.0
  F  F2  1  0.25000000  0.75000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  -0.00000000  1.0

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