CeEr3

Traditional Materials TRA

MP-ID: mp-1183865 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeEr3

MP-ID

mp-1183865

Elements

Sites

Density

8.5494

g/cm³

Volume

249.35

Å³

Cell a

7.1146

Cell b

7.1146

Cell c

5.6882

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 22)

2θ	d (Å)	I	hkl
28.98	3.0807	35.3	(2,0,-2,0)
31.45	2.8441	38.0	(0,0,0,2)
33.07	2.7089	50.0	(2,-2,0,1)
33.07	2.7089	100.0	(2,0,-2,1)
43.30	2.0897	23.8	(2,0,-2,2)
51.37	1.7786	29.0	(4,-2,-2,0)
57.03	1.6148	31.9	(2,0,-2,3)
60.06	1.5404	1.5	(4,-4,0,0)
60.06	1.5404	3.0	(4,0,-4,0)
61.49	1.5080	22.5	(4,-2,-2,2)
61.49	1.5080	11.3	(2,2,-4,2)
62.46	1.4868	8.1	(4,-4,0,1)
62.46	1.4868	16.1	(4,0,-4,1)
65.66	1.4221	4.6	(0,0,0,4)
69.38	1.3545	5.9	(4,0,-4,2)
73.32	1.2911	5.0	(2,0,-2,4)
80.30	1.1956	11.9	(4,0,-4,3)
82.92	1.1644	2.4	(6,-2,-4,0)
82.92	1.1644	1.2	(4,2,-6,0)
85.03	1.1407	6.9	(6,-4,-2,1)
85.03	1.1407	13.9	(6,-2,-4,1)
87.91	1.1107	13.0	(4,-2,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

0.06377

eV/atom

Energy/atom

-33.09046

eV/atom

Energy above Hull

0.0638

eV/atom

Uncorrected Energy

-4.8453

eV/atom

Volume/atom

31.17

Å³

c/a Ratio

0.7995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3392

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

0.679

Family

Binary Alloy

Matrix Element

Er · 0.750

Related Tasks

Related computation task IDs (2)

aaadcfvt aaadvcul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183865

Reference Citation

The crystal structure and related material properties of CeEr3 were obtained from the Materials Project database (MP-ID: mp-1183865, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CeEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11457862
_cell_length_b   7.11457862
_cell_length_c   5.68823900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeEr3
_chemical_formula_sum   'Ce2 Er6'
_cell_volume   249.34852750
_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  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.25000000  1.0
  Er  Er2  1  0.16551800  0.33103700  0.25000000  1.0
  Er  Er3  1  0.66896300  0.83448200  0.25000000  1.0
  Er  Er4  1  0.16551800  0.83448200  0.25000000  1.0
  Er  Er5  1  0.83448200  0.66896300  0.75000000  1.0
  Er  Er6  1  0.33103700  0.16551800  0.75000000  1.0
  Er  Er7  1  0.83448200  0.16551800  0.75000000  1.0

Get direct link