AcPr3

传统材料 TRA

MP-ID: mp-1183266 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AcPr3

MP-ID

mp-1183266

Elements

Sites

Density

6.9061

g/cm³

Volume

312.45

Å³

Cell a

7.7082

Cell b

7.7082

Cell c

6.0721

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

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
19.76	4.4918	4.6	(1,0,-1,1)
19.76	4.4918	4.6	(1,-1,0,1)
19.76	4.4918	4.6	(0,1,-1,1)
23.08	3.8541	1.9	(2,-1,-1,0)
23.08	3.8541	1.9	(1,1,-2,0)
23.08	3.8541	1.9	(1,-2,1,0)
26.71	3.3378	23.5	(2,0,-2,0)
26.71	3.3377	23.5	(2,-2,0,0)
26.71	3.3377	23.5	(0,2,-2,0)
29.42	3.0361	73.7	(0,0,0,2)
30.56	2.9250	100.0	(2,0,-2,1)
30.56	2.9250	100.0	(2,-2,0,1)
30.56	2.9250	100.0	(0,2,-2,1)
37.72	2.3850	1.2	(2,-1,-1,2)
37.72	2.3850	1.2	(1,1,-2,2)
37.72	2.3850	1.2	(1,-2,1,2)
40.15	2.2459	16.0	(2,0,-2,2)
40.15	2.2459	16.0	(2,-2,0,2)
40.15	2.2459	16.0	(0,2,-2,2)
46.91	1.9370	1.1	(1,0,-1,3)
47.16	1.9271	20.2	(4,-2,-2,0)
47.16	1.9271	20.2	(2,2,-4,0)
47.16	1.9270	20.2	(2,-4,2,0)
52.90	1.7307	21.7	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.04572

eV/atom

Energy/atom

-39.16662

eV/atom

Energy above Hull

0.0457

eV/atom

Uncorrected Energy

-39.1666

eV/atom

Volume/atom

39.06

Å³

c/a Ratio

0.7878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (2)

aaadurfh aaaemakv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183266

Reference Citation

The crystal structure and related material properties of AcPr3 were obtained from the Materials Project database (MP-ID: mp-1183266, 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_AcPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70819942
_cell_length_b   7.70817550
_cell_length_c   6.07214085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00006286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcPr3
_chemical_formula_sum   'Ac2 Pr6'
_cell_volume   312.44726680
_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  0.33332754  0.66666572  0.75000000  1.0
  Ac  Ac1  1  0.66665686  0.33332467  0.25000000  1.0
  Pr  Pr2  1  0.16393347  0.32785780  0.25000000  1.0
  Pr  Pr3  1  0.67213328  0.83606858  0.25000000  1.0
  Pr  Pr4  1  0.16394102  0.83608054  0.25000000  1.0
  Pr  Pr5  1  0.83607284  0.67213803  0.75000000  1.0
  Pr  Pr6  1  0.32786169  0.16392717  0.75000000  1.0
  Pr  Pr7  1  0.83607330  0.16393750  0.75000000  1.0

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