Ac3Ce

Traditional Materials TRA

MP-ID: mp-1183673 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3Ce

MP-ID

mp-1183673

Elements

Sites

Density

8.0453

g/cm³

Volume

338.95

Å³

Cell a

7.8514

Cell b

7.8514

Cell c

6.3492

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
19.13	4.6406	3.4	(1,0,-1,1)
22.65	3.9257	1.3	(2,-1,-1,0)
26.21	3.3998	23.0	(2,0,-2,0)
28.11	3.1746	25.8	(0,0,0,2)
29.81	2.9971	100.0	(2,0,-2,1)
38.81	2.3203	16.6	(2,0,-2,2)
46.25	1.9629	20.4	(4,-2,-2,0)
50.82	1.7967	23.4	(2,0,-2,3)
53.94	1.6999	3.3	(4,0,-4,0)
55.00	1.6695	24.6	(4,-2,-2,2)
56.00	1.6420	17.5	(4,0,-4,1)
58.11	1.5873	3.5	(0,0,0,4)
61.92	1.4986	4.3	(4,0,-4,2)
64.82	1.4383	3.8	(2,0,-2,4)
71.14	1.3253	8.7	(4,0,-4,3)
73.73	1.2850	2.6	(6,-2,-4,0)
75.48	1.2595	14.7	(6,-2,-4,1)
77.31	1.2342	9.2	(4,-2,-2,4)
80.67	1.1911	1.4	(6,-4,-2,2)
80.67	1.1911	2.8	(6,-2,-4,2)
80.79	1.1896	6.2	(2,0,-2,5)
83.29	1.1602	1.9	(4,0,-4,4)
85.73	1.1333	3.6	(6,0,-6,0)
89.15	1.0984	10.1	(6,-2,-4,3)

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Energy Properties

Formation Energy/atom

0.13001

eV/atom

Energy/atom

-59.05826

eV/atom

Energy above Hull

0.1300

eV/atom

Uncorrected Energy

-4.4441

eV/atom

Volume/atom

42.37

Å³

c/a Ratio

0.8087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1575

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 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

0.635

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (2)

aaadbqql aaadvddi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183673

Reference Citation

The crystal structure and related material properties of Ac3Ce were obtained from the Materials Project database (MP-ID: mp-1183673, 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_Ac3Ce
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85140013
_cell_length_b   7.85140013
_cell_length_c   6.34916300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Ce
_chemical_formula_sum   'Ac6 Ce2'
_cell_volume   338.95443826
_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  0.16902200  0.33804300  0.25000000  1.0
  Ac  Ac1  1  0.66195700  0.83097800  0.25000000  1.0
  Ac  Ac2  1  0.16902200  0.83097800  0.25000000  1.0
  Ac  Ac3  1  0.83097800  0.66195700  0.75000000  1.0
  Ac  Ac4  1  0.33804300  0.16902200  0.75000000  1.0
  Ac  Ac5  1  0.83097800  0.16902200  0.75000000  1.0
  Ce  Ce6  1  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce7  1  0.66666700  0.33333300  0.25000000  1.0

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