Ac3Tl

传统材料 TRA

MP-ID: mp-985506 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3Tl

MP-ID

mp-985506

Elements

Sites

Density

9.5090

g/cm³

Volume

309.23

Å³

Cell a

7.7648

Cell b

7.7648

Cell c

5.9222

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.17	6.7245	2.1	(1,-1,0,0)
13.17	6.7245	1.1	(1,0,-1,0)
19.98	4.4444	2.4	(1,-1,0,1)
19.98	4.4444	1.2	(1,0,-1,1)
26.51	3.3623	47.8	(2,-2,0,0)
26.51	3.3623	23.9	(2,0,-2,0)
30.18	2.9611	70.9	(0,0,0,2)
30.57	2.9239	100.0	(2,-2,0,1)
30.57	2.9239	100.0	(0,2,-2,1)
30.57	2.9239	100.0	(2,0,-2,1)
35.31	2.5416	1.5	(2,-3,1,0)
35.31	2.5416	1.5	(3,-1,-2,0)
40.60	2.2222	15.8	(2,-2,0,2)
40.60	2.2222	15.8	(0,2,-2,2)
40.60	2.2222	15.8	(2,0,-2,2)
43.15	2.0964	2.2	(3,-3,0,1)
43.15	2.0964	2.2	(0,3,-3,1)
43.15	2.0964	2.2	(3,0,-3,1)
46.80	1.9412	20.0	(2,-4,2,0)
46.80	1.9412	20.0	(4,-2,-2,0)
46.80	1.9412	20.0	(2,2,-4,0)
47.12	1.9286	1.3	(2,-3,1,2)
47.12	1.9286	1.3	(3,-1,-2,2)
53.85	1.7023	42.3	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.16381

eV/atom

Energy/atom

-64.93675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-64.9367

eV/atom

Volume/atom

38.65

Å³

c/a Ratio

0.7627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0032

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

Score

0.641

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (5)

aaadqdxv aaadupyp aaaempnk aaaepmep aaafaxze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985506

Reference Citation

The crystal structure and related material properties of Ac3Tl were obtained from the Materials Project database (MP-ID: mp-985506, 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_Ac3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76482371
_cell_length_b   7.76483723
_cell_length_c   5.92216610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00007052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Tl
_chemical_formula_sum   'Ac6 Tl2'
_cell_volume   309.22518890
_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  0.17724962  0.35449923  0.25000100  1.0
  Ac  Ac1  1  0.64550377  0.82275238  0.25000100  1.0
  Ac  Ac2  1  0.17725062  0.82275238  0.25000100  1.0
  Ac  Ac3  1  0.82275038  0.64550177  0.75000100  1.0
  Ac  Ac4  1  0.35449623  0.17724762  0.75000100  1.0
  Ac  Ac5  1  0.82275038  0.17724762  0.75000100  1.0
  Tl  Tl6  1  0.33333400  0.66666800  0.75000100  1.0
  Tl  Tl7  1  0.66666700  0.33333300  0.25000100  1.0

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