CeLu3

传统材料 TRA

MP-ID: mp-1006323 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeLu3

MP-ID

mp-1006323

Elements

Sites

Density

9.0819

g/cm³

Volume

243.19

Å³

Cell a

7.0607

Cell b

7.0580

Cell c

5.6354

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
29.21	3.0570	23.4	(2,0,-2,0)
29.21	3.0570	23.4	(2,-2,0,0)
29.22	3.0559	23.6	(0,2,-2,0)
31.76	2.8177	75.7	(0,0,0,2)
33.34	2.6871	100.0	(2,0,-2,1)
33.34	2.6871	100.0	(2,-2,0,1)
33.35	2.6863	99.5	(0,2,-2,1)
43.69	2.0719	15.8	(2,0,-2,2)
43.69	2.0719	15.8	(2,-2,0,2)
43.70	2.0715	16.0	(0,2,-2,2)
51.79	1.7652	19.3	(4,-2,-2,0)
51.81	1.7645	19.3	(2,2,-4,0)
51.81	1.7645	19.3	(2,-4,2,0)
57.59	1.6005	21.2	(2,0,-2,3)
57.59	1.6005	21.2	(2,-2,0,3)
57.60	1.6003	21.1	(0,2,-2,3)
60.58	1.5285	3.0	(4,0,-4,0)
60.58	1.5285	3.0	(4,-4,0,0)
60.60	1.5279	3.0	(0,4,-4,0)
62.04	1.4959	22.5	(4,-2,-2,2)
62.06	1.4955	22.5	(2,2,-4,2)
62.06	1.4955	22.5	(2,-4,2,2)
63.01	1.4752	16.1	(4,0,-4,1)
63.01	1.4752	16.1	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.02485

eV/atom

Energy/atom

-36.24522

eV/atom

Energy above Hull

0.0249

eV/atom

Uncorrected Energy

-36.2452

eV/atom

Volume/atom

30.40

Å³

c/a Ratio

0.7981

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1276

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.705

Family

Binary Alloy

Matrix Element

Lu · 0.750

Related Tasks

Related computation task IDs (3)

aaacfobm aaadvbrz aaaekujd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006323

Reference Citation

The crystal structure and related material properties of CeLu3 were obtained from the Materials Project database (MP-ID: mp-1006323, 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_CeLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06068501
_cell_length_b   7.05799345
_cell_length_c   5.63543035
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01101018
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeLu3
_chemical_formula_sum   'Ce2 Lu6'
_cell_volume   243.18546427
_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
  Ce  Ce0  1  0.33327938  0.66651477  0.74999900  1.0
  Ce  Ce1  1  0.66661605  0.33337282  0.25000000  1.0
  Lu  Lu2  1  0.16585404  0.33172783  0.25000000  1.0
  Lu  Lu3  1  0.66776465  0.83398838  0.25000000  1.0
  Lu  Lu4  1  0.16606456  0.83364235  0.25000000  1.0
  Lu  Lu5  1  0.83415039  0.66824874  0.74999900  1.0
  Lu  Lu6  1  0.33227204  0.16607243  0.74999900  1.0
  Lu  Lu7  1  0.83399789  0.16643466  0.74999900  1.0

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