CdTe

传统材料 TRA

MP-ID: mp-1008471 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CdTe

MP-ID

mp-1008471

Elements

Sites

Density

6.5947

g/cm³

Volume

120.87

Å³

Cell a

4.6068

Cell b

4.6068

Cell c

5.7765

α Angle

90.00

β Angle

90.00

γ Angle

99.61

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
19.54	4.5421	26.4	(1,0,0)
24.94	3.5705	12.0	(1,0,1)
25.31	3.5189	53.9	(1,-1,0)
29.73	3.0052	86.1	(1,-1,1)
30.06	2.9731	100.0	(1,1,0)
30.96	2.8883	92.5	(0,0,2)
36.88	2.4372	10.5	(1,0,2)
39.69	2.2711	32.4	(2,0,0)
40.40	2.2325	30.8	(1,-1,2)
41.37	2.1823	2.4	(2,-1,0)
42.78	2.1136	62.7	(2,0,1)
43.69	2.0717	70.7	(1,1,2)
44.37	2.0414	60.4	(2,-1,1)
47.67	1.9079	2.4	(2,1,0)
50.37	1.8116	1.9	(2,1,1)
51.17	1.7853	30.8	(2,0,2)
51.55	1.7728	1.8	(1,0,3)
52.56	1.7412	2.3	(2,-1,2)
54.31	1.6892	15.2	(1,-1,3)
54.52	1.6831	10.1	(2,-2,1)
57.93	1.5919	2.6	(2,1,2)
62.48	1.4866	11.9	(2,2,0)
63.32	1.4687	18.8	(2,0,3)
63.52	1.4647	12.6	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.37677

eV/atom

Energy/atom

-23.13788

eV/atom

Energy above Hull

0.1840

eV/atom

Uncorrected Energy

-2.3074

eV/atom

Volume/atom

30.22

Å³

c/a Ratio

1.2539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

Cd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

Binary Alloy

Matrix Element

Cd · 0.500

Related Tasks

Related computation task IDs (5)

aaaciogc aaadsxbd aaadyshx aaaeutrf aaafwyjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008471

Reference Citation

The crystal structure and related material properties of CdTe were obtained from the Materials Project database (MP-ID: mp-1008471, 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_CdTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60676777
_cell_length_b   4.60676777
_cell_length_c   5.77650600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.61168045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTe
_chemical_formula_sum   'Cd2 Te2'
_cell_volume   120.86986969
_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
  Cd  Cd0  1  0.35820200  0.64179800  0.75000000  1.0
  Cd  Cd1  1  0.64179800  0.35820200  0.25000000  1.0
  Te  Te2  1  0.77748200  0.22251800  0.75000000  1.0
  Te  Te3  1  0.22251800  0.77748200  0.25000000  1.0

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