ThCd3

Traditional Materials TRA

MP-ID: mp-1025443 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ThCd3

MP-ID

mp-1025443

Elements

Sites

Density

9.4891

g/cm³

Volume

199.24

Å³

Cell a

4.9270

Cell b

6.8362

Cell c

6.8351

α Angle

120.07

β Angle

90.00

γ Angle

90.00

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
23.49	3.7875	14.0	(1,1,-2,-1)
23.50	3.7860	14.0	(1,1,-2,0)
23.50	3.7858	14.0	(1,0,-1,1)
26.07	3.4181	5.8	(0,2,-2,-1)
26.07	3.4175	5.8	(0,1,-1,-2)
26.10	3.4143	5.8	(0,1,-1,1)
30.18	2.9609	24.8	(0,2,-2,-2)
30.21	2.9581	25.3	(0,2,-2,0)
30.22	2.9576	25.4	(0,0,0,2)
35.37	2.5379	100.0	(1,2,-3,-2)
35.39	2.5361	99.3	(1,2,-3,0)
35.40	2.5358	99.1	(1,0,-1,2)
36.47	2.4635	62.7	(2,0,-2,0)
40.30	2.2381	2.0	(0,3,-3,-2)
40.30	2.2378	2.0	(0,2,-2,-3)
40.31	2.2372	1.9	(0,3,-3,-1)
40.32	2.2367	1.9	(0,1,-1,-3)
40.35	2.2354	1.9	(0,2,-2,1)
40.35	2.2352	1.8	(0,1,-1,2)
45.38	1.9985	2.9	(2,2,-4,-1)
45.38	1.9984	2.9	(2,1,-3,-2)
45.40	1.9978	2.9	(2,1,-3,1)
45.98	1.9740	1.1	(0,3,-3,-3)
46.02	1.9721	1.1	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.18769

eV/atom

Energy/atom

-33.63525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6353

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

1.3873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 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

0.641

Family

Binary Alloy

Matrix Element

Cd · 0.750

Related Tasks

Related computation task IDs (5)

aaadnbqr aaadsrvl aaaemphm aaaeubxn aaafyijc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025443

Reference Citation

The crystal structure and related material properties of ThCd3 were obtained from the Materials Project database (MP-ID: mp-1025443, 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…

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Raw CIF Data

# generated using pymatgen
data_ThCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92701216
_cell_length_b   6.83623004
_cell_length_c   6.83505708
_cell_angle_alpha   120.06866113
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCd3
_chemical_formula_sum   'Th2 Cd6'
_cell_volume   199.23800597
_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
  Th  Th0  1  0.25000000  0.66690596  0.33280346  1.0
  Th  Th1  1  0.75000000  0.33309460  0.66719848  1.0
  Cd  Cd2  1  0.75000000  0.84560114  0.15457556  1.0
  Cd  Cd3  1  0.25000000  0.15438824  0.84543780  1.0
  Cd  Cd4  1  0.75000000  0.30958305  0.15527666  1.0
  Cd  Cd5  1  0.25000000  0.69044040  0.84473669  1.0
  Cd  Cd6  1  0.75000000  0.84473052  0.69023888  1.0
  Cd  Cd7  1  0.25000000  0.15525810  0.30974046  1.0

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